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

• ChemBase编号: 666371
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(C(=O)NC)ccc1)C(C)(C)C
• Canonical SMILES: CNC(=O)c1cccc(c1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H24N6O/c1-19(2,3)18-23-15(14-11-22-25(5)16(14)24-18)21-10-12-7-6-8-13(9-12)17(26)20-4/h6-9,11H,10H2,1-5H3,(H,20,26)(H,21,23,24)
• InChIKey: GFRSZDUFLDMXNG-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]-N-methylbenzamide
• IUPAC传统名: 3-[({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]-N-methylbenzamide
• 别名: 3-{[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.80587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0441866
• LogD (pH = 7.4): 3.04428
• Log P: 3.0442812
• 摩尔折射率: 115.3278 cm^3
• 极化性: 38.481712 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.23
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5