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

• ChemBase编号: 417134
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(on1)C)C(C)(C)C
• Canonical SMILES: Cc1onc(n1)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C15H21N7O/c1-9-18-11(21-23-9)6-7-16-12-10-8-17-22(5)13(10)20-14(19-12)15(2,3)4/h8H,6-7H2,1-5H3,(H,16,19,20)
• InChIKey: QXMKQAVLFGPHKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.01502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7254682
• LogD (pH = 7.4): 2.72557
• Log P: 2.7255712
• 摩尔折射率: 100.6196 cm^3
• 极化性: 32.481735 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: 1.09
• LOG S: -2.43
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5