ethyl 4-amino-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 252639
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2N)CC(=O)OC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(N)nc(n2)CC(=O)OC
• InChI: InChI=1S/C13H15N3O4S/c1-4-20-13(18)10-6(2)9-11(14)15-7(5-8(17)19-3)16-12(9)21-10/h4-5H2,1-3H3,(H2,14,15,16)
• InChIKey: BPVUZMGILDCEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-amino-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 4-amino-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 4-amino-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD08444453
• PubChem SID: 164308549
• PubChem CID: 16227349

理论计算性质

• Acid pKa: 19.275396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6084473
• LogD (pH = 7.4): 2.6105583
• Log P: 2.6105852
• 摩尔折射率: 78.3657 cm^3
• 极化性: 29.6411 Å^3
• 极化表面积: 104.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.4

产品相关信息

• 纯度: 95%