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

• ChemBase编号: 250923
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CN1CCOCC1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCOCC1
• InChI: InChI=1S/C15H19N3O4S/c1-3-22-15(20)12-9(2)11-13(19)16-10(17-14(11)23-12)8-18-4-6-21-7-5-18/h3-8H2,1-2H3,(H,16,17,19)
• InChIKey: VFQBNOMWORSWQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04621963
• PubChem SID: 164306833
• PubChem CID: 338125

理论计算性质

• Acid pKa: 9.214987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3951614
• LogD (pH = 7.4): 1.3931428
• Log P: 1.3990222
• 摩尔折射率: 87.7583 cm^3
• 极化性: 32.526855 Å^3
• 极化表面积: 80.23 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

• 疏水性(logP): 1.37

产品相关信息

• 纯度: 95%