2-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid

• ChemBase编号: 122730
• 分子式: C14H10N2O3S
• 平均质量: 286.3058
• 单一同位素质量: 286.04121319
• SMILES: c12c(=O)n(cnc1scc2c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)c(cs2)c1ccccc1
• InChI: InChI=1S/C14H10N2O3S/c17-11(18)6-16-8-15-13-12(14(16)19)10(7-20-13)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,17,18)
• InChIKey: SEIQKORHORESIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid
• IUPAC传统名: {4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl}acetic acid
• 别名: 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid

登记号

• PubChem SID: 162217083
• PubChem CID: 731332

理论计算性质

• Acid pKa: 3.8286555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3443873
• LogD (pH = 7.4): -1.2294796
• Log P: 2.0200644
• 摩尔折射率: 75.2826 cm^3
• 极化性: 28.822605 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