6-{4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 363075
• 分子式: C14H18N8
• 平均质量: 298.34632
• 单一同位素质量: 298.16544262
• SMILES: c12c(N3CCN(Cc4n(cnc4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: Cn1cncc1CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8/c1-20-10-15-6-11(20)7-21-2-4-22(5-3-21)14-12-13(17-8-16-12)18-9-19-14/h6,8-10H,2-5,7H2,1H3,(H,16,17,18,19)
• InChIKey: IHPHPVFZVXQSQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.988667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2059065
• LogD (pH = 7.4): -0.23562412
• Log P: 0.0027569453
• 摩尔折射率: 84.7192 cm^3
• 极化性: 31.520163 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.65
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3