1-cyclopropyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 311243
• 分子式: C11H14N2OS
• 平均质量: 222.30666
• 单一同位素质量: 222.08268408
• SMILES: c1(nc(cc(n1)C)C)SCC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C11H14N2OS/c1-7-5-8(2)13-11(12-7)15-6-10(14)9-3-4-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: RBETWEFFJPQBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-cyclopropyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethanone
• 别名: 1-cyclopropyl-2-[(4,6-dimethylpyrimidin-2-yl)thio]ethanone

登记号

• CAS号: 309280-14-6
• MDL号: MFCD01627022

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8916464
• LogD (pH = 7.4): 1.8955008
• Log P: 1.8955501
• 摩尔折射率: 61.7927 cm^3
• 极化性: 23.698437 Å^3
• 极化表面积: 42.85 Å^2