N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 628675
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1ccc(n2nccc2)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)n1cccn1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C26H29N5O3/c1-29(2)25-21(16-20-8-11-23(34-4)17-24(20)28-25)18-30(14-15-33-3)26(32)19-6-9-22(10-7-19)31-13-5-12-27-31/h5-13,16-17H,14-15,18H2,1-4H3
• InChIKey: VKASEDFHAZERBQ-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)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1812937
• LogD (pH = 7.4): 3.7225504
• Log P: 3.737039
• 摩尔折射率: 134.0742 cm^3
• 极化性: 51.83978 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: 4.77
• LOG S: -5.45
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6