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

• ChemBase编号: 497328
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H24N8/c1-3-4-25-13(2)14(9-22-25)10-23-5-7-24(8-6-23)17-15-16(19-11-18-15)20-12-21-17/h9,11-12H,3-8,10H2,1-2H3,(H,18,19,20,21)
• InChIKey: NUMMNXVWQHLZSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23215933
• LogD (pH = 7.4): 1.1116188
• Log P: 1.4843016
• 摩尔折射率: 110.3159 cm^3
• 极化性: 36.952362 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.27
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5