5-chloro-6-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-ol

• ChemBase编号: 553240
• 分子式: C12H11ClN2O2
• 平均质量: 250.68094
• 单一同位素质量: 250.05090528
• SMILES: c1(c(nc(nc1O)C)c1cc(CO)ccc1)Cl
• Canonical SMILES: OCc1cccc(c1)c1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C12H11ClN2O2/c1-7-14-11(10(13)12(17)15-7)9-4-2-3-8(5-9)6-16/h2-5,16H,6H2,1H3,(H,14,15,17)
• InChIKey: CNELGNSJNYMOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.744298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7490625
• LogD (pH = 7.4): 2.74888
• Log P: 2.7490711
• 摩尔折射率: 66.026 cm^3
• 极化性: 26.233505 Å^3
• 极化表面积: 66.24 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.49
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 2