2-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 309720
• 分子式: C7H6N2OS
• 平均质量: 166.20034
• 单一同位素质量: 166.02008382
• SMILES: c12c(=O)[nH]c(nc1ccs2)C
• Canonical SMILES: Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C7H6N2OS/c1-4-8-5-2-3-11-6(5)7(10)9-4/h2-3H,1H3,(H,8,9,10)
• InChIKey: IAAFTUOIPKKJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-methylthieno[3,2-d]pyrimidin-4(3H)-one

登记号

• CAS号: 18678-13-2
• MDL号: MFCD09834967

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.68555194
• LogD (pH = 7.4): 0.6817686
• Log P: 0.68632185
• 摩尔折射率: 44.2798 cm^3
• 极化性: 15.562272 Å^3
• 极化表面积: 41.46 Å^2