3-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]quinoline

• ChemBase编号: 662262
• 分子式: C16H12F3N3
• 平均质量: 303.2817896
• 单一同位素质量: 303.09833206
• SMILES: n1c(nc(c(c1c1cc2c(nc1)cccc2)C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(nc(c1C)c1cnc2c(c1)cccc2)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3/c1-9-10(2)21-15(16(17,18)19)22-14(9)12-7-11-5-3-4-6-13(11)20-8-12/h3-8H,1-2H3
• InChIKey: CFIYUNFYYUEXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]quinoline
• IUPAC传统名: 3-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]quinoline
• 别名: 3-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5128503
• LogD (pH = 7.4): 4.5181813
• Log P: 4.51825
• 摩尔折射率: 76.6751 cm^3
• 极化性: 30.544565 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.09
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1