N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 695892
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1(c2c(CNC(=O)c3cc(=O)c(c[nH]3)OC)cccn2)cnc2c1cccc2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H17N5O3/c1-28-18-11-22-15(9-17(18)26)20(27)23-10-13-5-4-8-21-19(13)25-12-24-14-6-2-3-7-16(14)25/h2-9,11-12H,10H2,1H3,(H,22,26)(H,23,27)
• InChIKey: GVDHUVFYLARQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3085372
• LogD (pH = 7.4): 1.4456544
• Log P: 1.4532655
• 摩尔折射率: 115.0325 cm^3
• 极化性: 39.976025 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.0
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5