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

• ChemBase编号: 349377
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c12c(NC(=O)CC2c2nc(oc2)C(C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1coc(n1)C(C)C
• InChI: InChI=1S/C14H17N5O3/c1-6(2)14-16-8(5-22-14)7-4-9(20)17-12-10(7)11(18-19-12)13(21)15-3/h5-7H,4H2,1-3H3,(H,15,21)(H2,17,18,19,20)
• InChIKey: YVYSTTKUZZFZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7364926
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.22698802
• LogD (pH = 7.4): 0.06972109
• Log P: 0.229445
• 摩尔折射率: 79.3269 cm^3
• 极化性: 28.963552 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.26
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 3