6-hydroxy-2-(methylsulfanyl)-1,4-dihydropyrimidin-4-one

• ChemBase编号: 107781
• 分子式: C5H6N2O2S
• 平均质量: 158.17834
• 单一同位素质量: 158.01499844
• SMILES: CSc1nc(=O)cc(O)[nH]1
• Canonical SMILES: CSc1nc(=O)cc([nH]1)O
• InChI: InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
• InChIKey: AEXCUJUYEZIWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-(methylsulfanyl)-1,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-hydroxy-2-(methylsulfanyl)-1H-pyrimidin-4-one
• 别名: 4,6-DIHYDROXY-2-METHYLMERCAPTOPYRIMIDINE

登记号

• CAS号: 1979-98-2
• PubChem SID: 162093710
• PubChem CID: 74795

理论计算性质

• Acid pKa: 7.6987877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65691453
• LogD (pH = 7.4): 0.4799481
• Log P: 0.65981495
• 摩尔折射率: 48.3475 cm^3
• 极化性: 14.69375 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true