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

• ChemBase编号: 240897
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c12c(sc(c2)c2ccccc2)nc(nc1NCC(=O)O)C
• Canonical SMILES: OC(=O)CNc1nc(C)nc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C15H13N3O2S/c1-9-17-14(16-8-13(19)20)11-7-12(21-15(11)18-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: WRNJRATXKVCWHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11562152
• PubChem SID: 164296807
• PubChem CID: 28843124

理论计算性质

• Acid pKa: 3.925675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7004505
• LogD (pH = 7.4): 0.1452797
• Log P: 1.8919375
• 摩尔折射率: 82.1516 cm^3
• 极化性: 32.09735 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

分子性质

理化性质

• 熔点: 257 - 259°C
• 疏水性(logP): 2.872

产品相关信息

• 纯度: 95%