N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 601071
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H17N5O3/c1-24-14-6-5-13(17(21-14)25-2)16(23)20-10-12-4-3-7-19-15(12)22-9-8-18-11-22/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: JKFUTUQXHJMQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.235898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1168627
• LogD (pH = 7.4): 1.5440141
• Log P: 1.567885
• 摩尔折射率: 102.1472 cm^3
• 极化性: 34.30205 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.58
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4