2-(chloromethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 312276
• 分子式: C8H7ClN2OS
• 平均质量: 214.67198
• 单一同位素质量: 213.99676153
• SMILES: c12c(c(=O)[nH]c(n1)CCl)cc(s2)C
• Canonical SMILES: ClCc1nc2sc(cc2c(=O)[nH]1)C
• InChI: InChI=1S/C8H7ClN2OS/c1-4-2-5-7(12)10-6(3-9)11-8(5)13-4/h2H,3H2,1H3,(H,10,11,12)
• InChIKey: MXAYFCHUXRRPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-(chloromethyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-(chloromethyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

登记号

• CAS号: 878699-59-3
• MDL号: MFCD20503040

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9029377
• LogD (pH = 7.4): 1.8984531
• Log P: 1.9030831
• 摩尔折射率: 53.4651 cm^3
• 极化性: 19.222 Å^3
• 极化表面积: 41.46 Å^2