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

• ChemBase编号: 123756
• 分子式: C11H12N2O3S2
• 平均质量: 284.35458
• 单一同位素质量: 284.02893425
• SMILES: c12c(c(=O)[nH]c(n1)CSCC(=O)O)c(c(s2)C)C
• Canonical SMILES: OC(=O)CSCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C11H12N2O3S2/c1-5-6(2)18-11-9(5)10(16)12-7(13-11)3-17-4-8(14)15/h3-4H2,1-2H3,(H,14,15)(H,12,13,16)
• InChIKey: OMVRDEHHKXIWIP-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]acetic acid
• IUPAC传统名: [({5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
• 别名: 2-(((5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl)thio)acetic acid

登记号

• PubChem SID: 162218109
• PubChem CID: 43235296

理论计算性质

• Acid pKa: 3.7620819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11605118
• LogD (pH = 7.4): -1.6374266
• Log P: 1.4479967
• 摩尔折射率: 72.4655 cm^3
• 极化性: 26.428045 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