3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 444391
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2c(nc3c(c2)ccc(c3)OC)N(C)C)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)n1nc(cc1C)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C28H33N5O3/c1-19-14-20(2)33(30-19)24-9-7-8-22(16-24)28(34)32(12-13-35-5)18-23-15-21-10-11-25(36-6)17-26(21)29-27(23)31(3)4/h7-11,14-17H,12-13,18H2,1-6H3
• InChIKey: XPCWMHBBSNSEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)benzamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5109684
• LogD (pH = 7.4): 4.0534663
• Log P: 4.0679708
• 摩尔折射率: 143.8154 cm^3
• 极化性: 55.367153 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.26
• LOG S: -5.89
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6