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

• ChemBase编号: 651671
• 分子式: C19H14ClN5O2
• 平均质量: 379.79976
• 单一同位素质量: 379.08360239
• SMILES: n1(c2c(CNC(=O)c3c(=O)[nH]cc(c3)Cl)cccn2)cnc2c1cccc2
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H14ClN5O2/c20-13-8-14(19(27)23-10-13)18(26)22-9-12-4-3-7-21-17(12)25-11-24-15-5-1-2-6-16(15)25/h1-8,10-11H,9H2,(H,22,26)(H,23,27)
• InChIKey: PDWVMSPYJUAFMI-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-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-chloro-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.238185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6538554
• LogD (pH = 7.4): 1.7908169
• Log P: 1.7985858
• 摩尔折射率: 112.228 cm^3
• 极化性: 39.278385 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.49
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4