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

• ChemBase编号: 694839
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C16H16N4O2/c1-10(15-18-12-5-3-4-6-13(12)19-15)17-16(22)11-7-8-14(21)20(2)9-11/h3-10H,1-2H3,(H,17,22)(H,18,19)
• InChIKey: RTXGCJQGUPHNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.399861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6354338
• LogD (pH = 7.4): 0.743366
• Log P: 0.7449873
• 摩尔折射率: 83.0041 cm^3
• 极化性: 32.41912 Å^3
• 极化表面积: 78.09 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: 0.36
• LOG S: -1.67
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3