6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 647025
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c12c(N3CCN(Cc4n[nH]c(c4)C(C)(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)c1ncnc2c1nc[nH]2)(C)C
• InChI: InChI=1S/C17H24N8/c1-17(2,3)13-8-12(22-23-13)9-24-4-6-25(7-5-24)16-14-15(19-10-18-14)20-11-21-16/h8,10-11H,4-7,9H2,1-3H3,(H,22,23)(H,18,19,20,21)
• InChIKey: CGKMYTLWZGENOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-9H-purine
• 别名: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.862551
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.099531
• LogD (pH = 7.4): 1.7809137
• Log P: 1.828263
• 摩尔折射率: 98.6988 cm^3
• 极化性: 37.03192 Å^3
• 极化表面积: 89.62 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.91
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4