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

• ChemBase编号: 123235
• 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)CSCC(=O)O)cc(s2)C(C)C
• Canonical SMILES: OC(=O)CSCc1nc2sc(cc2c(=O)[nH]1)C(C)C
• InChI: InChI=1S/C12H14N2O3S2/c1-6(2)8-3-7-11(17)13-9(14-12(7)19-8)4-18-5-10(15)16/h3,6H,4-5H2,1-2H3,(H,15,16)(H,13,14,17)
• InChIKey: VLXHBQREVKXSHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217588
• PubChem CID: 39000007

理论计算性质

• Acid pKa: 3.7366025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04365037
• LogD (pH = 7.4): -1.4411442
• Log P: 1.5823163
• 摩尔折射率: 76.4199 cm^3
• 极化性: 28.328556 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true