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

• ChemBase编号: 230468
• 分子式: C11H13N3O3S
• 平均质量: 267.30422
• 单一同位素质量: 267.06776229
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C11H13N3O3S/c1-4-17-11(16)8-5(2)7-9(18-8)13-6(3)14(12)10(7)15/h4,12H2,1-3H3
• InChIKey: CXBRHOAOLFTBPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00703835
• PubChem SID: 164286378
• PubChem CID: 676970

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4289696
• LogD (pH = 7.4): 1.4295411
• Log P: 1.4295485
• 摩尔折射率: 69.7389 cm^3
• 极化性: 25.1016 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

理化性质

• 疏水性(logP): 1.797

产品相关信息

• 纯度: 95%