1-(2-ethyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 253725
• 分子式: C9H12N2OS
• 平均质量: 196.26938
• 单一同位素质量: 196.06703401
• SMILES: c1(c(c(nc(n1)CC)C)C(=O)C)S
• Canonical SMILES: CCc1nc(C)c(c(n1)S)C(=O)C
• InChI: InChI=1S/C9H12N2OS/c1-4-7-10-5(2)8(6(3)12)9(13)11-7/h4H2,1-3H3,(H,10,11,13)
• InChIKey: VMYIXFZQJDKMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-ethyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethanone
• 别名: 1-(2-ethyl-4-mercapto-6-methylpyrimidin-5-yl)ethanone

登记号

• CAS号: 13995-64-7
• MDL号: MFCD09702175
• PubChem SID: 164309635
• PubChem CID: 13016356

理论计算性质

• Acid pKa: 7.3835855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5745002
• LogD (pH = 7.4): 1.2864803
• Log P: 1.580018
• 摩尔折射率: 55.2912 cm^3
• 极化性: 20.71399 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.08

产品相关信息

• 纯度: 95%