4-{5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid

• ChemBase编号: 234130
• 分子式: C16H14N2O3S
• 平均质量: 314.35896
• 单一同位素质量: 314.07251332
• SMILES: c12c(c(=O)[nH]c(n1)c1ccc(C(=O)O)cc1)c(c(s2)C)CC
• Canonical SMILES: CCc1c(C)sc2c1c(=O)[nH]c(n2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H14N2O3S/c1-3-11-8(2)22-15-12(11)14(19)17-13(18-15)9-4-6-10(7-5-9)16(20)21/h4-7H,3H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: LHLBGCWMZBFFPO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05262610
• PubChem SID: 164290040
• PubChem CID: 2099954

理论计算性质

• Acid pKa: 3.9141395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2400694
• LogD (pH = 7.4): 0.6274221
• Log P: 3.8354867
• 摩尔折射率: 86.2808 cm^3
• 极化性: 30.983774 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

• 疏水性(logP): 3.524

产品相关信息

• 纯度: 95%