N-{[2-(dimethylamino)pyridin-3-yl]methyl}quinoline-8-carboxamide

• ChemBase编号: 543505
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)c2ncccc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccc2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H18N4O/c1-22(2)17-14(8-5-11-20-17)12-21-18(23)15-9-3-6-13-7-4-10-19-16(13)15/h3-11H,12H2,1-2H3,(H,21,23)
• InChIKey: CFHAJVBYMANJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}quinoline-8-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}quinoline-8-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}quinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.692041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6673342
• LogD (pH = 7.4): 2.386031
• Log P: 2.4145188
• 摩尔折射率: 91.1522 cm^3
• 极化性: 35.15275 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4