ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232996
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)Cc1ncccc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)Cc1ccccn1
• InChI: InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-9(2)12-14(20)18-11(19-15(12)23-13)8-10-6-4-5-7-17-10/h4-7H,3,8H2,1-2H3,(H,18,19,20)
• InChIKey: SGRDOOCPRYRCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 5-methyl-4-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD04629865
• PubChem SID: 164288906
• PubChem CID: 2443820

理论计算性质

• Acid pKa: 9.369793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7253284
• LogD (pH = 7.4): 2.7244072
• Log P: 2.7285419
• 摩尔折射率: 87.4478 cm^3
• 极化性: 32.3103 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 231 - 233°C
• 疏水性(logP): 1.753

产品相关信息

• 纯度: 95%