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

• ChemBase编号: 617526
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NC(c1c([nH]nc1C)C)C)C1CCCC1
• Canonical SMILES: CC(c1c(C)n[nH]c1C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H25N7/c1-10(15-11(2)23-24-12(15)3)20-17-14-9-19-25(4)18(14)22-16(21-17)13-7-5-6-8-13/h9-10,13H,5-8H2,1-4H3,(H,23,24)(H,20,21,22)
• InChIKey: JGQFXRCVICYLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[1-(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-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[1-(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: 15.0094595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8832119
• LogD (pH = 7.4): 2.8860033
• Log P: 2.886039
• 摩尔折射率: 112.0989 cm^3
• 极化性: 37.096794 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.98
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4