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

• ChemBase编号: 427579
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1nc(cc1C)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C23H31N5O3/c1-16-11-17(2)28(25-16)15-22(29)27(9-10-30-5)14-19-12-18-7-8-20(31-6)13-21(18)24-23(19)26(3)4/h7-8,11-13H,9-10,14-15H2,1-6H3
• InChIKey: OQLDMLBKUJOHTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.672157
• LogD (pH = 7.4): 2.2158904
• Log P: 2.2304125
• 摩尔折射率: 133.1855 cm^3
• 极化性: 47.14424 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: 3.64
• LOG S: -3.95
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6