2-[({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]propanoic acid

• ChemBase编号: 234129
• 分子式: C12H14N2O3S2
• 平均质量: 298.38116
• 单一同位素质量: 298.04458432
• SMILES: c12c(c(=O)[nH]c(n1)CSC(C(=O)O)C)c(c(s2)C)C
• Canonical SMILES: CC(C(=O)O)SCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C12H14N2O3S2/c1-5-6(2)19-11-9(5)10(15)13-8(14-11)4-18-7(3)12(16)17/h7H,4H2,1-3H3,(H,16,17)(H,13,14,15)
• InChIKey: XNKLDESMLLWUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]propanoic acid
• IUPAC传统名: 2-[({5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]propanoic acid
• 别名: 2-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]thio}propanoic acid

登记号

• MDL号: MFCD05262732
• PubChem SID: 164290039
• PubChem CID: 3742185

理论计算性质

• Acid pKa: 3.8267853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51392543
• LogD (pH = 7.4): -1.0407515
• Log P: 2.0030646
• 摩尔折射率: 76.9594 cm^3
• 极化性: 28.250555 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.492

产品相关信息

• 纯度: 95%