6-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 727825
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c12c(N3CCN(Cc4nc([nH]c4)CCCC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H24N8/c1-2-3-4-14-18-9-13(23-14)10-24-5-7-25(8-6-24)17-15-16(20-11-19-15)21-12-22-17/h9,11-12H,2-8,10H2,1H3,(H,18,23)(H,19,20,21,22)
• InChIKey: SMXWFADOEPZPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-9H-purine
• 别名: 6-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.958262
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2303439
• LogD (pH = 7.4): 1.4495628
• Log P: 1.6532896
• 摩尔折射率: 97.6924 cm^3
• 极化性: 37.040417 Å^3
• 极化表面积: 89.62 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.9
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6