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

• ChemBase编号: 668068
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)CCn1nc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1ccc(n1)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C23H31N5O3/c1-17-8-10-28(25-17)11-9-22(29)27(12-13-30-4)16-19-14-18-6-7-20(31-5)15-21(18)24-23(19)26(2)3/h6-8,10,14-15H,9,11-13,16H2,1-5H3
• InChIKey: IVNHLZCQIHZVHW-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)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7110463
• LogD (pH = 7.4): 2.25336
• Log P: 2.267864
• 摩尔折射率: 132.7352 cm^3
• 极化性: 47.22372 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.19
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7