2-[2-(cyclopropylmethyl)pyrimidin-5-yl]-7,8-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 655461
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)CC1CC1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)CC1CC1)N1CCCC1
• InChI: InChI=1S/C24H26N4O/c1-15-5-8-19-20(24(29)28-9-3-4-10-28)12-21(27-23(19)16(15)2)18-13-25-22(26-14-18)11-17-6-7-17/h5,8,12-14,17H,3-4,6-7,9-11H2,1-2H3
• InChIKey: HEVSGAVOHUEJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclopropylmethyl)pyrimidin-5-yl]-7,8-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-[2-(cyclopropylmethyl)pyrimidin-5-yl]-7,8-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-[2-(cyclopropylmethyl)pyrimidin-5-yl]-7,8-dimethyl-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2831035
• LogD (pH = 7.4): 4.2832437
• Log P: 4.2832456
• 摩尔折射率: 114.5017 cm^3
• 极化性: 45.723225 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.16
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4