3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 478932
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CCn1nc(cc1C)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H33N5O4/c1-18-14-19(2)32(29-18)12-11-25(33)31(17-21-8-7-13-36-21)16-20-15-22-23(34-5)9-10-24(35-6)26(22)28-27(20)30(3)4/h7-10,13-15H,11-12,16-17H2,1-6H3
• InChIKey: DQYDXKGBCWFYNF-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)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1107266
• LogD (pH = 7.4): 3.1410508
• Log P: 3.1414492
• 摩尔折射率: 150.3081 cm^3
• 极化性: 53.59429 Å^3
• 极化表面积: 85.86 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: 7
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.56
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 7