3-{2,5,6-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}propanoic acid

• ChemBase编号: 123166
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: c12c(nc(n(c1=O)CCC(=O)O)C)sc(c2C)C
• Canonical SMILES: Cc1nc2sc(c(c2c(=O)n1CCC(=O)O)C)C
• InChI: InChI=1S/C12H14N2O3S/c1-6-7(2)18-11-10(6)12(17)14(8(3)13-11)5-4-9(15)16/h4-5H2,1-3H3,(H,15,16)
• InChIKey: RRXCZEADZRBEJC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217519
• PubChem CID: 20983961

理论计算性质

• Acid pKa: 4.3384366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60622936
• LogD (pH = 7.4): -1.133889
• Log P: 1.6086882
• 摩尔折射率: 69.4338 cm^3
• 极化性: 25.180796 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true