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

• ChemBase编号: 464164
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)Cn1nc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1ccc(n1)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C22H29N5O3/c1-16-8-9-27(24-16)15-21(28)26(10-11-29-4)14-18-12-17-6-7-19(30-5)13-20(17)23-22(18)25(2)3/h6-9,12-13H,10-11,14-15H2,1-5H3
• InChIKey: COCXJMQKAMYLOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4742273
• LogD (pH = 7.4): 2.0163498
• Log P: 2.0308514
• 摩尔折射率: 128.0358 cm^3
• 极化性: 45.381607 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: 3.37
• LOG S: -3.39
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6