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

• ChemBase编号: 467471
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(=O)CCC1)C(C)(C)C
• Canonical SMILES: O=C1CCCN1CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H24N6O/c1-16(2,3)15-19-13(11-10-18-21(4)14(11)20-15)17-7-9-22-8-5-6-12(22)23/h10H,5-9H2,1-4H3,(H,17,19,20)
• InChIKey: ODSPUUCTDPWFOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8000743
• LogD (pH = 7.4): 1.8001742
• Log P: 1.8001755
• 摩尔折射率: 101.9257 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5