44280710 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 35 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 17 6 7 27 7 11 10 19 13 35 36 8 23 24 9 13 25 26 10 15 12 12 14 28 29 30 17 18 16 31 19 32 20 21 33 34 22 37 22 38 39 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 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 4.5981 5.4641 4.5981 7.2241 3.732 4.5981 5.4641 4.5981 6.3301 6.3301 4.5981 5.4641 3.732 3.732 7.2241 8.1301 3.732 2.866 8.1301 2.866 2 2 4.386 3.9875 4.8101 5.2087 6.001 5.4641 3.52 3.1215 7.2169 8.6659 2.866 8.6659 3.1951 4.269 2.866 1.4631 1.4631 3.905 -0.595 0.905 2.4397 -3.595 -1.095 0.405 -2.095 0.905 1.905 1.905 2.405 -2.595 2.405 0.3703 0.8842 3.405 1.905 1.9258 3.905 2.405 3.405 -0.5124 -1.2027 -2.6776 -1.9873 -0.905 3.025 -2.0124 -2.7027 -0.2496 0.5721 1.285 2.2379 -3.905 -3.905 4.525 2.095 3.715 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 9 9 10 11 14 14 15 16 17 18 20 21 7 11 10 19 9 10 15 12 12 17 18 16 19 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 341 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B80000010000000000000000000000000000000003C5880000000000000B1FC00001C0050000001AC08C11E043DF0F2C81000A0033667640082802931022409D8A03864B88820E2C0D9D1842408689002C8CA371080C00E00000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>&apos;-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-aminopropyl-[7-(2-bromophenyl)-1,6-naphthyridin-5-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17BrN4/c18-14-7-2-1-5-12(14)16-11-15-13(6-3-9-20-15)17(22-16)21-10-4-8-19/h1-3,5-7,9,11H,4,8,10,19H2,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OHSAWSYVVYVMER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.06366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H17BrN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC(=C3C=CC=NC3=C2)NCCCN)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC(=C3C=CC=NC3=C2)NCCCN)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.06366 22 0 0 0 0 0 0 0 1 -1