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

• ChemBase编号: 731337
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(=O)NC(C(=O)NCc2c(nccc2)N(C)C)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H20N4O2/c1-22(2)16-13(7-5-9-19-16)11-20-18(24)15-10-12-6-3-4-8-14(12)17(23)21-15/h3-9,15H,10-11H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: IOOUUWSWCPMBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.527955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65747535
• LogD (pH = 7.4): 1.3749498
• Log P: 1.4034258
• 摩尔折射率: 93.0893 cm^3
• 极化性: 34.524128 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.28
• LOG S: -3.12
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4