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

• ChemBase编号: 310269
• 分子式: C7H7ClN2OS
• 平均质量: 202.66128
• 单一同位素质量: 201.99676153
• SMILES: c12c(c(=O)[nH]c(n1)C)ccs2.Cl
• Canonical SMILES: Cc1nc2sccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C7H6N2OS.ClH/c1-4-8-6(10)5-2-3-11-7(5)9-4;/h2-3H,1H3,(H,8,9,10);1H
• InChIKey: PHBSVQPNKOKQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7174378
• LogD (pH = 7.4): 0.7180248
• Log P: 0.71987844
• 摩尔折射率: 43.6556 cm^3
• 极化性: 15.569039 Å^3
• 极化表面积: 41.46 Å^2