5-chloro-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 828624
• 分子式: C12H7ClF4N2O
• 平均质量: 306.6433928
• 单一同位素质量: 306.01830341
• SMILES: c1(c(c(nc(n1)C)O)Cl)c1c(C(F)(F)F)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C12H7ClF4N2O/c1-5-18-10(9(13)11(20)19-5)7-3-2-6(14)4-8(7)12(15,16)17/h2-4H,1H3,(H,18,19,20)
• InChIKey: MAWFVYFNZMETPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.71525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5351925
• LogD (pH = 7.4): 4.5349927
• Log P: 4.5351973
• 摩尔折射率: 65.4002 cm^3
• 极化性: 24.75405 Å^3
• 极化表面积: 46.01 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: 1
• Log P: 2.47
• LOG S: -3.55
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 2