N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxypyridine-2-carboxamide

• ChemBase编号: 789436
• 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)c2ncc(cc2)O)cccn1
• Canonical SMILES: Oc1ccc(nc1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-24(14-15-6-3-2-4-7-15)19-16(8-5-11-21-19)12-23-20(26)18-10-9-17(25)13-22-18/h2-11,13,25H,12,14H2,1H3,(H,23,26)
• InChIKey: AKCKNDJQIQTNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxypyridine-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.845164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.155442
• LogD (pH = 7.4): 2.689828
• Log P: 2.7310243
• 摩尔折射率: 101.2955 cm^3
• 极化性: 37.82038 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6