methyl 6-oxo-4-[2-(propan-2-yl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 388679
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c12c(NC(=O)CC2c2nc(ncc2)C(C)C)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H17N5O3/c1-7(2)13-16-5-4-9(17-13)8-6-10(21)18-14-11(8)12(19-20-14)15(22)23-3/h4-5,7-8H,6H2,1-3H3,(H2,18,19,20,21)
• InChIKey: LSQMFTNIEBFRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-oxo-4-[2-(propan-2-yl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(2-isopropylpyrimidin-4-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-(2-isopropylpyrimidin-4-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.974534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2752007
• LogD (pH = 7.4): 1.1774118
• Log P: 1.2767292
• 摩尔折射率: 83.5157 cm^3
• 极化性: 30.900612 Å^3
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.9
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 4