N,1,3,6-tetramethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 773128
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12c(c(C(=O)N(Cc3nc(on3)C(C)C)C)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2noc(n2)C(C)C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H22N6O2/c1-9(2)16-19-13(21-25-16)8-22(5)17(24)12-7-10(3)18-15-14(12)11(4)20-23(15)6/h7,9H,8H2,1-6H3
• InChIKey: MRLWYUSXTPKKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3,6-tetramethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5918267
• LogD (pH = 7.4): 1.5919527
• Log P: 1.5919542
• 摩尔折射率: 105.5211 cm^3
• 极化性: 35.08043 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4