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

• ChemBase编号: 791519
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12nc(nc(c1cnn2C)NCC1N(C(=O)CC1)C)C(C)(C)C
• Canonical SMILES: O=C1CCC(N1C)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H24N6O/c1-16(2,3)15-19-13(11-9-18-22(5)14(11)20-15)17-8-10-6-7-12(23)21(10)4/h9-10H,6-8H2,1-5H3,(H,17,19,20)
• InChIKey: OBTYJATUGQCKTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.384521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8607854
• LogD (pH = 7.4): 1.8608847
• Log P: 1.860886
• 摩尔折射率: 101.5959 cm^3
• 极化性: 33.91587 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.05
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4