6-tert-butyl-1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 570759
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc(no1)C)CC)C(C)(C)C
• Canonical SMILES: CCC(c1onc(n1)C)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H23N7O/c1-7-11(14-18-9(2)22-24-14)19-12-10-8-17-23(6)13(10)21-15(20-12)16(3,4)5/h8,11H,7H2,1-6H3,(H,19,20,21)
• InChIKey: NMMGDFWPKPDKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.804948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.552413
• LogD (pH = 7.4): 3.5524945
• Log P: 3.5524957
• 摩尔折射率: 104.9381 cm^3
• 极化性: 34.390896 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.03
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5