5-chloro-6-(3,5-difluorophenyl)-2-methylpyrimidin-4-ol

• ChemBase编号: 528690
• 分子式: C11H7ClF2N2O
• 平均质量: 256.6358864
• 单一同位素质量: 256.02149697
• SMILES: c1(c(nc(nc1O)C)c1cc(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C11H7ClF2N2O/c1-5-15-10(9(12)11(17)16-5)6-2-7(13)4-8(14)3-6/h2-4H,1H3,(H,15,16,17)
• InChIKey: PMLTYRLUJHXVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(3,5-difluorophenyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-(3,5-difluorophenyl)-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-(3,5-difluorophenyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.726445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8038373
• LogD (pH = 7.4): 3.803645
• Log P: 3.8038442
• 摩尔折射率: 59.6429 cm^3
• 极化性: 23.21085 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.62
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1