5-[(2-chlorophenyl)methyl]-6-methyl-2-sulfanylpyrimidin-4-ol

• ChemBase编号: 121549
• 分子式: C12H11ClN2OS
• 平均质量: 266.74654
• 单一同位素质量: 266.02806166
• SMILES: n1c(c(c(nc1S)C)Cc1c(Cl)cccc1)O
• Canonical SMILES: Sc1nc(C)c(c(n1)O)Cc1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2OS/c1-7-9(11(16)15-12(17)14-7)6-8-4-2-3-5-10(8)13/h2-5H,6H2,1H3,(H2,14,15,16,17)
• InChIKey: FVUOXLKIQOXLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-6-methyl-2-sulfanylpyrimidin-4-ol
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-6-methyl-2-sulfanylpyrimidin-4-ol
• 别名: 5-(2-chlorobenzyl)-2-mercapto-6-methylpyrimidin-4-ol

登记号

• PubChem SID: 162215902
• PubChem CID: 2772135

理论计算性质

• Acid pKa: 8.746312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9395893
• LogD (pH = 7.4): 3.9211698
• Log P: 3.9398298
• 摩尔折射率: 72.106 cm^3
• 极化性: 27.216244 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