2-(2-cyclopropylpyrimidin-5-yl)-7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 699326
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C1CC1)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C24H26N4O/c1-14-6-9-19-20(24(29)28-10-4-5-15(28)2)11-21(27-22(19)16(14)3)18-12-25-23(26-13-18)17-7-8-17/h6,9,11-13,15,17H,4-5,7-8,10H2,1-3H3
• InChIKey: ANBYAGNKWYEWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-7,8-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-7,8-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5021076
• LogD (pH = 7.4): 4.5022297
• Log P: 4.5022316
• 摩尔折射率: 114.3454 cm^3
• 极化性: 45.7229 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.15
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3