N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 670470
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(n(c2c1cc(CNC(=O)c1[nH]c(=O)ccc1)cc2)C)C
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C16H16N4O2/c1-10-18-13-8-11(6-7-14(13)20(10)2)9-17-16(22)12-4-3-5-15(21)19-12/h3-8H,9H2,1-2H3,(H,17,22)(H,19,21)
• InChIKey: PZTZPZCXMHASNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.575503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24035132
• LogD (pH = 7.4): 0.39418116
• Log P: 0.41869396
• 摩尔折射率: 84.93 cm^3
• 极化性: 32.256245 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.6
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3