N-ethyl-7,8-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 672035
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CC)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C)Cc1nccn1C
• InChI: InChI=1S/C23H26N6O/c1-6-29(14-21-24-9-10-27(21)4)23(30)19-11-20(17-12-25-28(5)13-17)26-22-16(3)15(2)7-8-18(19)22/h7-13H,6,14H2,1-5H3
• InChIKey: MLBIIQQMJDBBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7,8-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7,8-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-ethyl-7,8-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6276271
• LogD (pH = 7.4): 3.1586628
• Log P: 3.176325
• 摩尔折射率: 129.1408 cm^3
• 极化性: 46.549725 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.52
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5