6-cyclopentyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 662029
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12nc(nc(c1cnn2C)NCC1N(CCC1)CC)C1CCCC1
• Canonical SMILES: CCN1CCCC1CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H28N6/c1-3-24-10-6-9-14(24)11-19-17-15-12-20-23(2)18(15)22-16(21-17)13-7-4-5-8-13/h12-14H,3-11H2,1-2H3,(H,19,21,22)
• InChIKey: ZFZRWSVVOXKEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.4303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44104615
• LogD (pH = 7.4): 1.1801374
• Log P: 2.871746
• 摩尔折射率: 109.6178 cm^3
• 极化性: 37.179123 Å^3
• 极化表面积: 58.87 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: 2.6
• LOG S: -3.73
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5