1-(4-methyl-2-sulfanylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 91783
• 分子式: C7H8N2OS
• 平均质量: 168.21622
• 单一同位素质量: 168.03573389
• SMILES: n1c(nc(c(c1)C(=O)C)C)S
• Canonical SMILES: Sc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C7H8N2OS/c1-4-6(5(2)10)3-8-7(11)9-4/h3H,1-2H3,(H,8,9,11)
• InChIKey: QEVUYJPXUAFEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-sulfanylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-sulfanylpyrimidin-5-yl)ethanone
• 别名: 1-(2-Mercapto-4-methylpyrimidin-5-yl)ethanone; 5-Acetyl-4-methylpyrimidine-2-thiol

登记号

• MDL号: MFCD09702438
• PubChem SID: 162078482
• PubChem CID: 26967466

理论计算性质

• Acid pKa: 9.001259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51061183
• LogD (pH = 7.4): 0.5004103
• Log P: 0.51074636
• 摩尔折射率: 45.6724 cm^3
• 极化性: 17.129238 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true