N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 441540
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1(c2c(CNC(=O)c3c(nccc3)O)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1cccnc1O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H15N5O2/c25-18-14(6-4-10-21-18)19(26)22-11-13-5-3-9-20-17(13)24-12-23-15-7-1-2-8-16(15)24/h1-10,12H,11H2,(H,21,25)(H,22,26)
• InChIKey: IFXPBDRKTZQOHS-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}-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-hydroxypyridine-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.031965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8952413
• LogD (pH = 7.4): 3.0367062
• Log P: 3.039933
• 摩尔折射率: 106.8439 cm^3
• 极化性: 37.324795 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4