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

• ChemBase编号: 834909
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12nc(nc(c1cnn2C)NC1CC(=O)N(c2c(OC)cccc2)C1)C(C)C
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C20H24N6O2/c1-12(2)18-23-19(14-10-21-25(3)20(14)24-18)22-13-9-17(27)26(11-13)15-7-5-6-8-16(15)28-4/h5-8,10,12-13H,9,11H2,1-4H3,(H,22,23,24)
• InChIKey: ABTGYCCURHFRSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.226368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4520304
• LogD (pH = 7.4): 2.4521623
• Log P: 2.452164
• 摩尔折射率: 118.5807 cm^3
• 极化性: 40.491547 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.76
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5