4-(2-ethoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 488767
• 分子式: C15H15F3N2O
• 平均质量: 296.2876096
• 单一同位素质量: 296.11364777
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O/c1-4-21-12-8-6-5-7-11(12)13-9(2)10(3)19-14(20-13)15(16,17)18/h5-8H,4H2,1-3H3
• InChIKey: LHZGJVSCZPWOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-(2-ethoxyphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-(2-ethoxyphenyl)-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): 4.517734
• LogD (pH = 7.4): 4.517734
• Log P: 4.517734
• 摩尔折射率: 73.9656 cm^3
• 极化性: 28.367237 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.43
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3