N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 737504
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2c(nccc2)O)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccnc1O)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-24(14-15-7-3-2-4-8-15)18-16(9-5-11-21-18)13-23-20(26)17-10-6-12-22-19(17)25/h2-12H,13-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: AKPPSLJQMJRUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxypyridine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-hydroxynicotinamide

理论计算性质

Provided by Chembridge

• Log P: 2.88
• LOG S: -4.2
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 101.981 cm^3
• 极化性: 37.82043 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.032048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.015988
• LogD (pH = 7.4): 3.67988
• Log P: 3.7045572