70253310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 28 28 28 29 30 31 31 32 33 33 33 10 7 10 18 11 19 53 23 27 31 23 32 7 12 13 34 35 36 10 15 16 11 15 17 37 38 39 40 41 42 43 44 16 17 20 45 46 47 48 49 50 21 51 52 25 26 22 24 23 54 27 55 29 56 30 57 58 29 30 33 59 60 32 61 62 63 64 65 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 7.1962 5.4641 8.9282 12.3923 13.3385 4.5981 5.4641 6.3301 7.1962 6.3301 8.0622 4.5981 3.732 5.4641 7.1962 5.4641 6.3301 4.5981 9.7942 4.5981 10.6603 11.5263 12.3923 10.6603 4.5981 3.732 11.5263 2.866 3.732 2.866 13.3385 13.9221 2 4.5981 6.0747 5.6762 7.6636 8.4607 5.2181 4.5981 3.9781 3.422 3.1951 4.042 7.7331 4.9272 6.3301 4.2881 4.0611 4.9081 9.3957 10.1928 8.9282 11.5263 10.1233 5.135 3.732 11.5263 3.732 2.3291 13.5311 14.5421 1.69 1.4631 2.31 1.25 1.25 -1.75 -0.75 -2.0547 2.75 2.25 -0.25 -1.75 0.75 -2.25 3.75 2.25 -1.75 -0.75 -0.75 -2.25 0.75 -2.25 -2.25 -1.75 -2.25 -1.75 -0.75 -3.25 -1.75 -0.25 -3.25 -3.75 -2.25 -0.4453 -1.25 -3.75 2.13 2.1423 2.8326 -2.725 -2.725 3.75 4.37 3.75 2.7869 1.94 1.7131 -0.44 -0.44 -2.87 1.2869 0.44 0.2131 -2.725 -2.725 -1.13 -2.87 -0.44 -3.56 -1.13 0.37 -4.37 -1.94 0.1441 -1.25 -3.2131 -4.06 -4.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 8 8 9 9 14 14 20 20 21 21 22 24 25 26 28 28 31 23 27 31 23 32 15 16 15 17 16 17 25 26 22 24 23 27 29 30 29 30 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BA0000000000000000000000000000001600000003C608000000000005801F400001E00100000000D00C19B043FB09FCC1800A8023377740082802D3512A009D8A13874D8886872C09D91942108688602C8C9A71889C08EC0000200000000008000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N-isobutyl-N-methyl-5-(p-tolyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(7-imidazo[1,2-a]pyridinylmethylamino)methyl]-N-methyl-5-(4-methylphenyl)-N-(2-methylpropyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-<I>N</I>-methyl-5-(4-methylphenyl)-<I>N</I>-(2-methylpropyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N-methyl-5-(4-methylphenyl)-N-(2-methylpropyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N-methyl-5-(4-methylphenyl)-N-(2-methylpropyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(imidazo[1,2-a]pyridin-7-ylmethylamino)methyl]-N-isobutyl-N-methyl-5-(p-tolyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H32N4O/c1-20(2)19-31(4)28(33)26-14-23(13-25(16-26)24-7-5-21(3)6-8-24)18-29-17-22-9-11-32-12-10-30-27(32)15-22/h5-16,20,29H,17-19H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JDSGKBLAGYIGIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.25761166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H32N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC(=CC(=C2)CNCC3=CC4=NC=CN4C=C3)C(=O)N(C)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC(=CC(=C2)CNCC3=CC4=NC=CN4C=C3)C(=O)N(C)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.25761166 33 0 0 0 0 0 0 0 1 -1