5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 252210
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CN1CCCC1
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCCC1
• InChI: InChI=1S/C13H15N3O3S/c1-7-9-11(17)14-8(6-16-4-2-3-5-16)15-12(9)20-10(7)13(18)19/h2-6H2,1H3,(H,18,19)(H,14,15,17)
• InChIKey: CBGDLKIFOQDUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD08246127
• PubChem SID: 164308120
• PubChem CID: 9144184

理论计算性质

• Acid pKa: 2.7792847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2912432
• LogD (pH = 7.4): -2.0607731
• Log P: -1.2264467
• 摩尔折射率: 76.7071 cm^3
• 极化性: 27.89505 Å^3
• 极化表面积: 82.0 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): -1.23

产品相关信息

• 纯度: 95%