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

• ChemBase编号: 121516
• 分子式: C12H11FN2OS
• 平均质量: 250.2919432
• 单一同位素质量: 250.0576122
• SMILES: n1c(c(c(nc1S)C)Cc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)Cc1c(C)nc(nc1O)S
• InChI: InChI=1S/C12H11FN2OS/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: FQTSAGYEEWAYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215869
• PubChem CID: 705344

理论计算性质

• Acid pKa: 8.752278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.47825
• LogD (pH = 7.4): 3.4600863
• Log P: 3.478487
• 摩尔折射率: 67.5176 cm^3
• 极化性: 25.02024 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