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

• ChemBase编号: 121548
• 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)Cc1ccc(Cl)cc1)O
• Canonical SMILES: Clc1ccc(cc1)Cc1c(C)nc(nc1O)S
• InChI: InChI=1S/C12H11ClN2OS/c1-7-10(11(16)15-12(17)14-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H2,14,15,16,17)
• InChIKey: YYJYABYKLHBARR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215901
• PubChem CID: 2772134

理论计算性质

• Acid pKa: 8.755588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9395945
• LogD (pH = 7.4): 3.9215631
• Log P: 3.9398298
• 摩尔折射率: 72.106 cm^3
• 极化性: 27.21273 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