3-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-cyclohexylpropanamide

• ChemBase编号: 546125
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12nc(nc(c1cnn2C)NCCC(=O)NC1CCCCC1)C(C)(C)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H30N6O/c1-19(2,3)18-23-16(14-12-21-25(4)17(14)24-18)20-11-10-15(26)22-13-8-6-5-7-9-13/h12-13H,5-11H2,1-4H3,(H,22,26)(H,20,23,24)
• InChIKey: IEBJOIFPYPDDOR-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)-N-cyclohexylpropanamide
• IUPAC传统名: 3-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-cyclohexylpropanamide
• 别名: N~3~-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~-cyclohexyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.597638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1602135
• LogD (pH = 7.4): 3.160315
• Log P: 3.1603162
• 摩尔折射率: 115.2572 cm^3
• 极化性: 39.432922 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6