5-chloro-6-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 426576
• 分子式: C12H7ClF2N2O3
• 平均质量: 300.6453864
• 单一同位素质量: 300.01132621
• SMILES: c1(c(nc(nc1O)C)c1cc2OC(Oc2cc1)(F)F)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)c1ccc2c(c1)OC(O2)(F)F)Cl
• InChI: InChI=1S/C12H7ClF2N2O3/c1-5-16-10(9(13)11(18)17-5)6-2-3-7-8(4-6)20-12(14,15)19-7/h2-4H,1H3,(H,16,17,18)
• InChIKey: KOTCTGJLPNNXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.74211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6522655
• LogD (pH = 7.4): 4.6520815
• Log P: 4.6522737
• 摩尔折射率: 63.0469 cm^3
• 极化性: 25.87606 Å^3
• 极化表面积: 64.47 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.6
• 极化表面积: 64.47 Å^2
• 可自由旋转的化学键: 1