N-{2-[bis(propan-2-yl)amino]ethyl}-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 682873
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: c12nc(nc(c1cnn2C)NCCN(C(C)C)C(C)C)C1CCCC1
• Canonical SMILES: CC(N(C(C)C)CCNc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H32N6/c1-13(2)25(14(3)4)11-10-20-18-16-12-21-24(5)19(16)23-17(22-18)15-8-6-7-9-15/h12-15H,6-11H2,1-5H3,(H,20,22,23)
• InChIKey: RASKLGNVFZCQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[bis(propan-2-yl)amino]ethyl}-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[2-(diisopropylamino)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: (6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)[2-(diisopropylamino)ethyl]amine

理论计算性质

JChem

• Acid pKa: 18.62383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.045314815
• LogD (pH = 7.4): 1.1963392
• Log P: 3.6067352
• 摩尔折射率: 115.9928 cm^3
• 极化性: 39.753555 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.62
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7