44279376 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 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 6 7 30 7 8 10 15 34 15 27 19 27 8 11 9 12 13 28 29 11 14 31 14 32 17 18 33 16 19 20 21 35 22 36 23 25 37 24 38 24 39 26 40 42 26 41 43 44 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 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 6.6073 8.0011 4.666 5.5321 4.666 6.3981 7.596 7.2641 8.096 5.5321 5.5321 7.2641 9.096 6.3981 4.666 3.8 9.596 9.596 3.8 2.9061 10.596 10.596 2.9061 11.096 2 2 5.5321 7.5134 8.2037 6.1932 4.9951 7.801 6.3981 4.1291 9.286 9.286 2.9132 10.906 10.906 2.9132 1.4643 11.716 1.4643 6.069 -2.0857 -1.281 0.8861 2.3861 3.8861 -1.1139 -2.1887 -0.6139 -3.0548 0.3861 -0.6139 0.3861 -3.0548 0.8861 1.8861 2.3861 -2.1887 -3.9208 3.3861 1.8515 -2.1887 -3.9208 3.9208 -3.0548 2.3653 3.407 3.3861 -3.2668 -3.6654 -2.5471 -0.9239 0.6961 1.5061 0.5761 -1.6518 -4.4577 1.2315 -1.6518 -4.4577 4.5408 2.0532 -3.0548 3.719 3.6961 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 5 6 6 8 10 10 12 13 13 15 16 16 17 18 19 20 21 22 23 25 6 7 7 8 15 27 19 27 8 11 12 11 14 14 17 18 16 19 20 21 22 23 25 24 24 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 479 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000001600000003C60C1000000000058B1FE00001C00100000000C08811F0435F0F6C99000A0032663640082802DB112A009D9203874988868E2C0D9D1942408689002C8C8271080800E00008000040200200001000008040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-benzyl-3H-benzimidazol-5-yl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(phenylmethyl)-3H-benzimidazol-5-yl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-benzyl-3<I>H</I>-benzimidazol-5-yl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-benzyl-3H-benzimidazol-5-yl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(phenylmethyl)-3H-benzimidazol-5-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-benzyl-3H-benzimidazol-5-yl)-quinazolin-4-yl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H17N5/c1-2-6-15(7-3-1)12-21-26-19-11-10-16(13-20(19)27-21)25-22-17-8-4-5-9-18(17)23-14-24-22/h1-11,13-14H,12H2,(H,26,27)(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DTDOKRXSUWPVDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.14839556 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H17N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)NC4=NC=NC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)NC4=NC=NC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.14839556 27 0 0 0 0 0 0 0 1 -1