N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-hydroxypyridine-3-carboxamide

• ChemBase编号: 463579
• 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)c2cnc(cc2)O)cccn1
• Canonical SMILES: Oc1ccc(cn1)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)17-9-10-18(25)22-13-17/h2-11,13H,12,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CMXUJQNDDSAUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-hydroxypyridine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-6-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.288379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3660069
• LogD (pH = 7.4): 3.0303423
• Log P: 3.054557
• 摩尔折射率: 101.981 cm^3
• 极化性: 37.817963 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: 3.4
• LOG S: -4.88
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6