ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 233322
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CN1CCC(CC1)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCC(CC1)C
• InChI: InChI=1S/C17H23N3O3S/c1-4-23-17(22)14-11(3)13-15(21)18-12(19-16(13)24-14)9-20-7-5-10(2)6-8-20/h10H,4-9H2,1-3H3,(H,18,19,21)
• InChIKey: XIJQPBGBLYDELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 5-methyl-2-[(4-methylpiperidin-1-yl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD04639675
• PubChem SID: 164289232
• PubChem CID: 2423789

理论计算性质

• Acid pKa: 9.216014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2843149
• LogD (pH = 7.4): 2.737788
• Log P: 2.7549078
• 摩尔折射率: 95.3744 cm^3
• 极化性: 35.447384 Å^3
• 极化表面积: 71.0 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): 2.729

产品相关信息

• 纯度: 95%