2-(2-cyclopropylpyrimidin-5-yl)-3,6-dimethyl-4-(piperidine-1-carbonyl)quinoline

• ChemBase编号: 358091
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2CCCCC2)c(c(nc2c1cc(cc2)C)c1cnc(nc1)C1CC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCCCC1)c(c(n2)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C24H26N4O/c1-15-6-9-20-19(12-15)21(24(29)28-10-4-3-5-11-28)16(2)22(27-20)18-13-25-23(26-14-18)17-7-8-17/h6,9,12-14,17H,3-5,7-8,10-11H2,1-2H3
• InChIKey: QMUJAVLDYFKRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-3,6-dimethyl-4-(piperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-3,6-dimethyl-4-(piperidine-1-carbonyl)quinoline
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-3,6-dimethyl-4-(piperidin-1-ylcarbonyl)quinoline

理论计算性质

Provided by Chembridge

• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.97

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.511809
• LogD (pH = 7.4): 4.511974
• Log P: 4.5119762
• 摩尔折射率: 114.5276 cm^3
• 极化性: 45.721886 Å^3
• 极化表面积: 58.98 Å^2