N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 748355
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2NCCCc2ccc1)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H22N4O/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/h3,5-6,8-9,11,19H,4,7,10,12H2,1-2H3,(H,21,23)
• InChIKey: CJSYTEODTJKRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.339877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1167145
• LogD (pH = 7.4): 2.8356092
• Log P: 2.8640995
• 摩尔折射率: 95.3353 cm^3
• 极化性: 34.373383 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.31
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4