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

• ChemBase编号: 400232
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(N3CCN(Cc4cn(nc4)c4ccccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8/c1-2-4-16(5-3-1)27-12-15(10-24-27)11-25-6-8-26(9-7-25)19-17-18(21-13-20-17)22-14-23-19/h1-5,10,12-14H,6-9,11H2,(H,20,21,22,23)
• InChIKey: GWWWHGYYKXKIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.507272
• LogD (pH = 7.4): 1.7783424
• Log P: 2.0633683
• 摩尔折射率: 105.3519 cm^3
• 极化性: 40.014927 Å^3
• 极化表面积: 78.76 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: 1
• Log P: 2.3
• LOG S: -2.78
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4