2-[2-methyl-4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetic acid

• ChemBase编号: 236852
• 分子式: C13H10N2O3S2
• 平均质量: 306.3601
• 单一同位素质量: 306.01328419
• SMILES: c12c(nc(n(c1=O)CC(=O)O)C)scc2c1sccc1
• Canonical SMILES: OC(=O)Cn1c(C)nc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C13H10N2O3S2/c1-7-14-12-11(13(18)15(7)5-10(16)17)8(6-20-12)9-3-2-4-19-9/h2-4,6H,5H2,1H3,(H,16,17)
• InChIKey: QFZUVSPWUVXHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetic acid
• IUPAC传统名: [2-methyl-4-oxo-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetic acid
• 别名: (2-methyl-4-oxo-5-thien-2-ylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid

登记号

• MDL号: MFCD06358052
• PubChem SID: 164292762
• PubChem CID: 2513473

理论计算性质

• Acid pKa: 3.751559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.093862675
• LogD (pH = 7.4): -1.4393889
• Log P: 1.8459111
• 摩尔折射率: 76.663 cm^3
• 极化性: 29.390388 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): 2.424

产品相关信息

• 纯度: 95%