4-(2-fluoro-3-methoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 444568
• 分子式: C14H12F4N2O
• 平均质量: 300.2514928
• 单一同位素质量: 300.08857589
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c(c(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1F)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C14H12F4N2O/c1-7-8(2)19-13(14(16,17)18)20-12(7)9-5-4-6-10(21-3)11(9)15/h4-6H,1-3H3
• InChIKey: AJYVKVKUNGTRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-3-methoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-(2-fluoro-3-methoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-(2-fluoro-3-methoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3149204
• LogD (pH = 7.4): 4.3149204
• Log P: 4.3149204
• 摩尔折射率: 69.4334 cm^3
• 极化性: 26.338943 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.47
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2