1-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 763115
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(on1)C(C)C)c1ccncc1
• Canonical SMILES: CC(c1onc(n1)CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C17H18N8O/c1-10(2)17-21-13(24-26-17)9-19-15-12-8-20-25(3)16(12)23-14(22-15)11-4-6-18-7-5-11/h4-8,10H,9H2,1-3H3,(H,19,22,23)
• InChIKey: SZNKPFQOTOZDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.459772
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5523522
• LogD (pH = 7.4): 2.5544226
• Log P: 2.554449
• 摩尔折射率: 120.049 cm^3
• 极化性: 36.47132 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5