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

• ChemBase编号: 253767
• 分子式: C10H12N2OS
• 平均质量: 208.28008
• 单一同位素质量: 208.06703401
• SMILES: n1c(c(c(nc1C1CC1)C)C(=O)C)S
• Canonical SMILES: CC(=O)c1c(C)nc(nc1S)C1CC1
• InChI: InChI=1S/C10H12N2OS/c1-5-8(6(2)13)10(14)12-9(11-5)7-3-4-7/h7H,3-4H2,1-2H3,(H,11,12,14)
• InChIKey: PUSRIXQYPUPNCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09802051
• PubChem SID: 164309677
• PubChem CID: 17476058

理论计算性质

• Acid pKa: 7.363524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6405066
• LogD (pH = 7.4): 1.3431042
• Log P: 1.6462452
• 摩尔折射率: 58.0635 cm^3
• 极化性: 21.82847 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): 0.0

产品相关信息

• 纯度: 95%