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

• ChemBase编号: 474418
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(nc(nc1N(Cc1nc(c[nH]1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C17H23N7/c1-11-8-18-14(20-11)10-23(2)16-13-9-19-24(3)17(13)22-15(21-16)12-6-4-5-7-12/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)
• InChIKey: OKGAGAGPMNZSKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0006075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9713719
• LogD (pH = 7.4): 2.647908
• Log P: 2.6681306
• 摩尔折射率: 105.3596 cm^3
• 极化性: 35.346973 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 0.91
• LOG S: -4.36
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4