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

• ChemBase编号: 619160
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12nc(nc(c1cnn2C)NCc1ccc(N2C(=O)CCC2)cc1)C(C)C
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)18-23-19(16-12-22-25(3)20(16)24-18)21-11-14-6-8-15(9-7-14)26-10-4-5-17(26)27/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,21,23,24)
• InChIKey: YAUMAXQPATXNFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.731924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7928157
• LogD (pH = 7.4): 2.792949
• Log P: 2.7929506
• 摩尔折射率: 117.7259 cm^3
• 极化性: 39.80049 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: 1.89
• LOG S: -3.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5