2-(cyanomethyl)-N,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 255899
• 分子式: C11H10N4O2S
• 平均质量: 262.2877
• 单一同位素质量: 262.05244658
• SMILES: c12c(sc(c1C)C(=O)NC)nc([nH]c2=O)CC#N
• Canonical SMILES: N#CCc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)NC
• InChI: InChI=1S/C11H10N4O2S/c1-5-7-9(16)14-6(3-4-12)15-11(7)18-8(5)10(17)13-2/h3H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: YKQUYIPYUZJPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyanomethyl)-N,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-(cyanomethyl)-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 2-(cyanomethyl)-N,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

登记号

• MDL号: MFCD09041551
• PubChem SID: 164311809
• PubChem CID: 16768067

理论计算性质

• Acid pKa: 9.146514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3901403
• LogD (pH = 7.4): 0.38324228
• Log P: 0.39023292
• 摩尔折射率: 67.7794 cm^3
• 极化性: 23.807352 Å^3
• 极化表面积: 94.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 298 - 300°C
• 疏水性(logP): -1.193

产品相关信息

• 纯度: 95%