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

• ChemBase编号: 719126
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(C(=O)C1)C1CC1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-24-19-15(10-21-24)18(22-17(23-19)13-4-2-3-5-13)20-9-12-8-16(26)25(11-12)14-6-7-14/h10,12-14H,2-9,11H2,1H3,(H,20,22,23)
• InChIKey: FOCDEBOINCTIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.212126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7275494
• LogD (pH = 7.4): 1.7276728
• Log P: 1.7276744
• 摩尔折射率: 112.0449 cm^3
• 极化性: 37.98373 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: 1.36
• LOG S: -4.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5