68631044 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 8 8 7 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 19 20 20 22 22 23 24 24 25 19 21 10 16 17 18 18 35 36 21 38 39 23 25 9 10 11 13 15 17 12 26 14 21 14 27 28 29 30 31 18 19 32 20 22 23 24 33 34 25 37 40 2 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 2 8.9282 4.5981 4.5981 2.866 9.7942 3.732 6.3301 6.3301 5.4641 7.1962 8.0622 7.1962 8.0622 5.4641 3.732 5.4641 3.732 2.866 2.866 8.9282 2 3.732 2 2.866 7.1962 7.1962 8.5991 5.1541 4.9272 5.7741 6.001 1.4631 4.269 2.866 2.3291 1.4631 10.3312 9.7942 2.866 0.69 1.69 0.19 2.19 2.19 0.19 -2.31 0.19 -0.81 0.69 0.69 0.19 -1.31 -0.81 -1.31 0.69 1.69 1.69 0.19 -0.81 0.69 -1.31 -1.31 -2.31 -2.81 1.31 -1.93 -1.12 -0.7731 -1.62 -1.8469 2 -1 -1 2.81 1.88 -2.62 0.5 -0.43 -3.43 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 7 8 8 9 10 11 12 13 16 20 20 22 24 10 16 17 18 23 25 9 11 13 17 12 14 14 18 22 23 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB0000000000000000000000000000000000000003C588000000000000001F000001E00100000000C0CC19E043FB092481000A803B777740082802D37122008D821B874D88860FAC095B1942188608002C8C9E71889C09EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-amino-6-[oxo(3-pyridinyl)methyl]-2-pyrazinyl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(5-azanyl-6-pyridin-3-ylcarbonyl-pyrazin-2-yl)-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(5-amino-6-nicotinoyl-pyrazin-2-yl)-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15N5O2/c1-10-4-5-11(18(20)25)7-13(10)14-9-22-17(19)15(23-14)16(24)12-3-2-6-21-8-12/h2-9H,1H3,(H2,19,22)(H2,20,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RVOAGWQFQNLQSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.12257474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)N)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)N)C2=CN=C(C(=N2)C(=O)C3=CN=CC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.12257474 25 0 0 0 0 0 0 0 1 -1