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

• ChemBase编号: 375719
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N[C@H]1[C@H](O)CNCC1)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C13H17N5O3/c1-6-4-8(15-11-10(6)13(21)18-17-11)12(20)16-7-2-3-14-5-9(7)19/h4,7,9,14,19H,2-3,5H2,1H3,(H,16,20)(H2,15,17,18,21)/t7-,9-/m1/s1
• InChIKey: HANYBBUDDCZPTB-VXNVDRBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.89959
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.2369983
• LogD (pH = 7.4): -2.0210795
• Log P: -0.80908704
• 摩尔折射率: 76.8134 cm^3
• 极化性: 28.018927 Å^3
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 5
• Log P: -1.29
• LOG S: -1.53
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 2