ethyl 3-amino-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 230467
• 分子式: C10H11N3O3S
• 平均质量: 253.27764
• 单一同位素质量: 253.05211223
• SMILES: c12c(sc(c1C)C(=O)OCC)ncn(c2=O)N
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(cn2)N
• InChI: InChI=1S/C10H11N3O3S/c1-3-16-10(15)7-5(2)6-8(17-7)12-4-13(11)9(6)14/h4H,3,11H2,1-2H3
• InChIKey: XXHVFELGEGQCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-amino-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 3-amino-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• 别名: 3-Amino-5-methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

登记号

• MDL号: MFCD01124513
• PubChem SID: 164286377
• PubChem CID: 793593

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3804183
• LogD (pH = 7.4): 1.3808444
• Log P: 1.3808497
• 摩尔折射率: 65.2484 cm^3
• 极化性: 23.28219 Å^3
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%