4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 251951
• 分子式: C11H12N2O4S
• 平均质量: 268.28898
• 单一同位素质量: 268.05177787
• SMILES: c12c(sc(c1C)C(=O)O)nc(nc2OC)COC
• Canonical SMILES: COCc1nc(OC)c2c(n1)sc(c2C)C(=O)O
• InChI: InChI=1S/C11H12N2O4S/c1-5-7-9(17-3)12-6(4-16-2)13-10(7)18-8(5)11(14)15/h4H2,1-3H3,(H,14,15)
• InChIKey: WEWPTOYLCJSCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD07847859
• PubChem SID: 164307861
• PubChem CID: 9106586

理论计算性质

• Acid pKa: 3.1445196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.118764795
• LogD (pH = 7.4): -1.2917278
• Log P: 2.2141514
• 摩尔折射率: 65.951 cm^3
• 极化性: 25.193375 Å^3
• 极化表面积: 81.54 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: 188 - 190°C
• 疏水性(logP): 1.869

产品相关信息

• 纯度: 95%