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

• ChemBase编号: 782919
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)ncccc1O
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ncccc1O)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-24(14-15-7-3-2-4-8-15)19-16(9-5-12-22-19)13-23-20(26)18-17(25)10-6-11-21-18/h2-12,25H,13-14H2,1H3,(H,23,26)
• InChIKey: SLBRHPUVMKKSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.582125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7986453
• LogD (pH = 7.4): 3.2270026
• Log P: 3.3129323
• 摩尔折射率: 101.2955 cm^3
• 极化性: 37.822536 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: 3.94
• LOG S: -5.11
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6