69002994 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 8 7 7 7 7 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 12 12 13 13 14 14 16 16 17 18 18 19 20 20 20 21 21 23 24 24 25 25 26 15 8 9 12 8 11 15 20 33 19 23 22 24 22 25 10 11 13 14 27 28 15 16 29 17 30 18 19 17 31 32 21 34 37 22 35 36 23 38 39 26 40 26 41 42 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 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 40 41 42 4.3211 3.732 5.2619 5.9674 7.6138 7.9244 7.5673 4.6783 3.732 4.9889 4.6783 2.866 2.866 5.9674 4.9889 2 2 6.2781 6.6353 6.2781 7.2566 7.2566 7.9244 8.903 8.5458 9.2136 4.3751 4.9684 2.866 2.866 1.4631 1.4631 6.3815 5.864 6.2575 5.6643 6.4427 7.4492 8.5311 9.317 8.7384 9.8203 1.9212 -1.0784 -0.5784 1.3831 -2.0018 1.7955 3.4904 -1.3831 -0.0784 -2.3336 0.2264 -1.5784 0.4216 -2.5398 1.1769 -1.0784 -0.0784 -3.4904 -1.7955 2.3336 -3.6966 2.5398 -2.9523 2.0018 3.6966 2.9523 -2.421 -2.9533 -2.1984 1.0416 -1.3884 0.2316 0.9216 -3.9518 2.9533 2.421 -1.2062 -4.2859 -3.0801 1.5403 4.2859 3.0801 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 5 5 6 6 7 7 9 9 12 13 14 14 16 18 21 24 25 8 9 12 8 11 19 23 22 24 22 25 11 13 16 17 18 19 17 21 23 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001600000002C58B000000000005801FE00001E00100000000C08C19F043DD0B7CC1800A8033777740082802D3712A009D8A1B874D88868FAC0DDF1942588688602C8C9671888008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-pyridylmethyl)-N-(pyrimidin-2-ylmethyl)imidazo[1,5-a]pyridine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-pyridinylmethyl)-N-(2-pyrimidinylmethyl)-1-imidazo[1,5-a]pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(pyridin-3-ylmethyl)-<I>N</I>-(pyrimidin-2-ylmethyl)imidazo[1,5-a]pyridine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(pyridin-3-ylmethyl)-N-(pyrimidin-2-ylmethyl)imidazo[1,5-a]pyridine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(pyridin-3-ylmethyl)-N-(pyrimidin-2-ylmethyl)imidazo[1,5-a]pyridine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3-pyridylmethyl)-N-(2-pyrimidylmethyl)imidazo[1,5-a]pyridine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N6O/c26-19(23-13-16-21-8-4-9-22-16)18-15-6-1-2-10-25(15)17(24-18)11-14-5-3-7-20-12-14/h1-10,12H,11,13H2,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQFCIVWDQHFUKA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.13855916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(N=C(N2C=C1)CC3=CN=CC=C3)C(=O)NCC4=NC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(N=C(N2C=C1)CC3=CN=CC=C3)C(=O)NCC4=NC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.13855916 26 0 0 0 0 0 0 0 1 -1