6-cyclopentyl-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 705757
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1c2c(nc(n1)C1CCCC1)n(nc2)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1nc(nc2c1cnn2C)C1CCCC1)C)C
• InChI: InChI=1S/C20H29N7/c1-6-27-14(4)17(13(3)25-27)12(2)22-19-16-11-21-26(5)20(16)24-18(23-19)15-9-7-8-10-15/h11-12,15H,6-10H2,1-5H3,(H,22,23,24)
• InChIKey: LXGIRPQOFAFXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.918844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2694385
• LogD (pH = 7.4): 3.271385
• Log P: 3.27141
• 摩尔折射率: 132.0635 cm^3
• 极化性: 40.69771 Å^3
• 极化表面积: 73.45 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: 3.08
• LOG S: -5.91
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5