2-{4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid

• ChemBase编号: 122338
• 分子式: C14H10N2O3S
• 平均质量: 286.3058
• 单一同位素质量: 286.04121319
• SMILES: c12c(ncn(c1=O)CC(=O)O)sc(c2)c1ccccc1
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C14H10N2O3S/c17-12(18)7-16-8-15-13-10(14(16)19)6-11(20-13)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)
• InChIKey: CPBYPPJIQRNDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid
• IUPAC传统名: {4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl}acetic acid
• 别名: 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid; (4-oxo-6-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid

登记号

• MDL号: MFCD02730281
• PubChem SID: 162216691
• PubChem CID: 801032

理论计算性质

• Acid pKa: 3.6682892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18524425
• LogD (pH = 7.4): -1.3020216
• Log P: 2.0167706
• 摩尔折射率: 75.0667 cm^3
• 极化性: 28.827778 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

分子性质

理化性质

• 疏水性(logP): 2.272

产品相关信息

• 纯度: 95%