6-cyclopentyl-1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 541763
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1[nH]nc(c1)C)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H25N7/c1-11(8-14-9-12(2)23-24-14)20-17-15-10-19-25(3)18(15)22-16(21-17)13-6-4-5-7-13/h9-11,13H,4-8H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: JQGVBGNUYWZBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.186899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6748834
• LogD (pH = 7.4): 2.6781552
• Log P: 2.678197
• 摩尔折射率: 111.6921 cm^3
• 极化性: 37.100037 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.8
• LOG S: -5.03
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5