2-({6-phenylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid

• ChemBase编号: 123047
• 分子式: C14H11N3O2S
• 平均质量: 285.32104
• 单一同位素质量: 285.05719761
• SMILES: c12c(sc(c1)c1ccccc1)ncnc2NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncnc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C14H11N3O2S/c18-12(19)7-15-13-10-6-11(9-4-2-1-3-5-9)20-14(10)17-8-16-13/h1-6,8H,7H2,(H,18,19)(H,15,16,17)
• InChIKey: SIWOJLWPOSADCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217400
• PubChem CID: 22693637

理论计算性质

• Acid pKa: 3.5829968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2470989
• LogD (pH = 7.4): -0.4674691
• Log P: 1.968364
• 摩尔折射率: 77.5272 cm^3
• 极化性: 30.33473 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true