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

• ChemBase编号: 710420
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCC(n1cncc1)C)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCC(n1cncc1)C)C1CCCC1
• InChI: InChI=1S/C18H25N7/c1-13(25-10-9-19-12-25)7-8-20-17-15-11-21-24(2)18(15)23-16(22-17)14-5-3-4-6-14/h9-14H,3-8H2,1-2H3,(H,20,22,23)
• InChIKey: PWFYEQOBLHYSOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.413235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7672218
• LogD (pH = 7.4): 2.3412583
• Log P: 2.4133856
• 摩尔折射率: 110.8636 cm^3
• 极化性: 37.18477 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.43
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6