1-(2,4-dimethyl-6-sulfanylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 253780
• 分子式: C8H10N2OS
• 平均质量: 182.2428
• 单一同位素质量: 182.05138395
• SMILES: c1(c(c(nc(n1)C)C)C(=O)C)S
• Canonical SMILES: Cc1nc(C)c(c(n1)S)C(=O)C
• InChI: InChI=1S/C8H10N2OS/c1-4-7(5(2)11)8(12)10-6(3)9-4/h1-3H3,(H,9,10,12)
• InChIKey: HSVILJCLICGFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-6-sulfanylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2,4-dimethyl-6-sulfanylpyrimidin-5-yl)ethanone
• 别名: 1-(4-mercapto-2,6-dimethylpyrimidin-5-yl)ethanone

登记号

• MDL号: MFCD09702178
• PubChem SID: 164309690
• PubChem CID: 22110117

理论计算性质

• Acid pKa: 7.274226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9239476
• LogD (pH = 7.4): 0.5827847
• Log P: 0.93104815
• 摩尔折射率: 50.6643 cm^3
• 极化性: 18.877468 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

分子性质

理化性质

• 疏水性(logP): -0.45

产品相关信息

• 纯度: 95%