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

• ChemBase编号: 513599
• 分子式: C14H13F3N2O2S
• 平均质量: 330.3254296
• 单一同位素质量: 330.06498333
• SMILES: n1c(nc(c(c1c1ccc(S(=O)(=O)C)cc1)C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(nc(c1C)c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2S/c1-8-9(2)18-13(14(15,16)17)19-12(8)10-4-6-11(7-5-10)22(3,20)21/h4-7H,1-3H3
• InChIKey: WTBPBDQNJZGDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• 别名: 4,5-dimethyl-6-[4-(methylsulfonyl)phenyl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.685717
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.220663
• LogD (pH = 7.4): 3.220663
• Log P: 3.220663
• 摩尔折射率: 76.7574 cm^3
• 极化性: 30.08063 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 2