N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 605435
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c12c(N3CCC(NC(c4n(ncc4)C)CC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCC(c1ccnn1C)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H24N8/c1-3-13(14-4-7-22-24(14)2)23-12-5-8-25(9-6-12)17-15-16(19-10-18-15)20-11-21-17/h4,7,10-13,23H,3,5-6,8-9H2,1-2H3,(H,18,19,20,21)
• InChIKey: QFBOXISHVKLQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.899314
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.102749
• LogD (pH = 7.4): -0.54661596
• Log P: 0.70525825
• 摩尔折射率: 108.8202 cm^3
• 极化性: 37.03111 Å^3
• 极化表面积: 87.55 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: 2
• Log P: 1.48
• LOG S: -1.94
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5