3-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 791132
• 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[n+]([O-])ccc2)cccn1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-23(14-16-7-3-2-4-8-16)19-17(9-5-11-21-19)13-22-20(25)18-10-6-12-24(26)15-18/h2-12,15H,13-14H2,1H3,(H,22,25)
• InChIKey: KUTLPTLCXXVQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.715718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8149679
• LogD (pH = 7.4): 1.479827
• Log P: 1.503508
• 摩尔折射率: 102.9989 cm^3
• 极化性: 37.67046 Å^3
• 极化表面积: 72.17 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: 1
• Log P: 1.71
• LOG S: -4.94
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 6