N-{[3-(aminomethyl)phenyl]methyl}-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 632567
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)CNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H21N3O/c1-13-5-3-8-17-18(9-14(2)23-19(13)17)20(24)22-12-16-7-4-6-15(10-16)11-21/h3-10H,11-12,21H2,1-2H3,(H,22,24)
• InChIKey: DVEKWHOKSUGEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(aminomethyl)phenyl]methyl}-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[3-(aminomethyl)phenyl]methyl}-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[3-(aminomethyl)benzyl]-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.240757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28995848
• LogD (pH = 7.4): 0.668092
• Log P: 2.70025
• 摩尔折射率: 96.6731 cm^3
• 极化性: 38.16338 Å^3
• 极化表面积: 68.01 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: 3.41
• LOG S: -4.44
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4