ethyl 5-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 689813
• 分子式: C14H16N6O5
• 平均质量: 348.31404
• 单一同位素质量: 348.11821764
• SMILES: c12c(NC(=O)CC2c2c([nH]c(=O)[nH]2)C(=O)OCC)[nH]nc1C(=O)NC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1C1CC(=O)Nc2c1c(n[nH]2)C(=O)NC
• InChI: InChI=1S/C14H16N6O5/c1-3-25-13(23)10-8(17-14(24)18-10)5-4-6(21)16-11-7(5)9(19-20-11)12(22)15-2/h5H,3-4H2,1-2H3,(H,15,22)(H2,17,18,24)(H2,16,19,20,21)
• InChIKey: NHPXGLXXJVDGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{3-[(methylamino)carbonyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7109294
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -1.344408
• LogD (pH = 7.4): -1.512999
• Log P: -1.3418168
• 摩尔折射率: 87.1068 cm^3
• 极化性: 31.290731 Å^3
• 极化表面积: 154.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 5
• Log P: -0.68
• LOG S: -2.47
• 极化表面积: 161.83 Å^2
• 可自由旋转的化学键: 5