5-methyl-2-[(methylsulfanyl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 233210
• 分子式: C10H10N2O3S2
• 平均质量: 270.328
• 单一同位素质量: 270.01328419
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CSC
• Canonical SMILES: CSCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)O
• InChI: InChI=1S/C10H10N2O3S2/c1-4-6-8(13)11-5(3-16-2)12-9(6)17-7(4)10(14)15/h3H2,1-2H3,(H,14,15)(H,11,12,13)
• InChIKey: JQXYWLPJFYFWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[(methylsulfanyl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-2-[(methylsulfanyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-2-[(methylthio)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD04635889
• PubChem SID: 164289120
• PubChem CID: 2452246

理论计算性质

• Acid pKa: 3.1530862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6910156
• LogD (pH = 7.4): -1.8214884
• Log P: 1.5252408
• 摩尔折射率: 68.2173 cm^3
• 极化性: 24.674402 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 220 - 222°C
• 疏水性(logP): 1.098

产品相关信息

• 纯度: 95%