5-methyl-4-oxo-3-{[(pyridin-2-yl)carbamoyl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 55885
• 分子式: C15H12N4O4S
• 平均质量: 344.34518
• 单一同位素质量: 344.05792588
• SMILES: c12c(sc(c1C)C(=O)O)ncn(c2=O)CC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)c(C)c(s2)C(=O)O)Nc1ccccn1
• InChI: InChI=1S/C15H12N4O4S/c1-8-11-13(24-12(8)15(22)23)17-7-19(14(11)21)6-10(20)18-9-4-2-3-5-16-9/h2-5,7H,6H2,1H3,(H,22,23)(H,16,18,20)
• InChIKey: ZUEVWBKIFZSCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-oxo-3-{[(pyridin-2-yl)carbamoyl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-oxo-3-{[(pyridin-2-yl)carbamoyl]methyl}thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-Methyl-4-oxo-3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD03030536
• PubChem SID: 162060648
• PubChem CID: 25219550

理论计算性质

• Acid pKa: 3.092667
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7997815
• LogD (pH = 7.4): -1.9575992
• Log P: 0.33720708
• 摩尔折射率: 88.6618 cm^3
• 极化性: 31.541094 Å^3
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false