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

• ChemBase编号: 618218
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)CCn1nc(cc1C)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1nc(cc1C)C)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C24H33N5O3/c1-17-13-18(2)29(26-17)10-9-23(30)28(11-12-31-5)16-20-14-19-7-8-21(32-6)15-22(19)25-24(20)27(3)4/h7-8,13-15H,9-12,16H2,1-6H3
• InChIKey: QHFZRVIFZZCVCR-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)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)propanamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9086518
• LogD (pH = 7.4): 2.4528966
• Log P: 2.4674253
• 摩尔折射率: 137.8849 cm^3
• 极化性: 48.986553 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: 3.75
• LOG S: -4.74
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7