3-[({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 450105
• 分子式: C14H18N8O2
• 平均质量: 330.34512
• 单一同位素质量: 330.15527186
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(on1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1onc(n1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C14H18N8O2/c1-14(2,3)13-19-10(7-5-17-22(4)11(7)20-13)16-6-8-18-12(9(15)23)24-21-8/h5H,6H2,1-4H3,(H2,15,23)(H,16,19,20)
• InChIKey: MTIOXAKDZAJATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.142967
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4987595
• LogD (pH = 7.4): 1.4987967
• Log P: 1.4988487
• 摩尔折射率: 100.0351 cm^3
• 极化性: 31.887594 Å^3
• 极化表面积: 137.64 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: 2
• Log P: -0.11
• LOG S: -2.83
• 极化表面积: 137.64 Å^2
• 可自由旋转的化学键: 5