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

• ChemBase编号: 455293
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c12c(NC(=O)CC2c2nc(ncc2)CC)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccnc(n1)CC
• InChI: InChI=1S/C14H16N6O2/c1-3-9-16-5-4-8(17-9)7-6-10(21)18-13-11(7)12(19-20-13)14(22)15-2/h4-5,7H,3,6H2,1-2H3,(H,15,22)(H2,18,19,20,21)
• InChIKey: HEIDJTSHGGBGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidin-4-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(2-ethylpyrimidin-4-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(2-ethylpyrimidin-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: 7.7371492
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.09524737
• LogD (pH = 7.4): -0.06094302
• Log P: 0.097857885
• 摩尔折射率: 80.891 cm^3
• 极化性: 29.309895 Å^3
• 极化表面积: 112.66 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: -0.61
• LOG S: -2.18
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 3