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

• ChemBase编号: 252260
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CN1CCCCC1
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCCCC1
• InChI: InChI=1S/C14H17N3O3S/c1-8-10-12(18)15-9(7-17-5-3-2-4-6-17)16-13(10)21-11(8)14(19)20/h2-7H2,1H3,(H,19,20)(H,15,16,18)
• InChIKey: UTDOCZHAVKAXKG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444248
• PubChem SID: 164308170
• PubChem CID: 9350311

理论计算性质

• Acid pKa: 2.7774363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8215245
• LogD (pH = 7.4): -1.6335428
• Log P: -0.7312388
• 摩尔折射率: 81.3081 cm^3
• 极化性: 29.719173 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): -0.67

产品相关信息

• 纯度: 95%