N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 347810
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c12c(N3CCC(NCc4n(cnc4)CC(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Cn1cncc1CNC1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C18H26N8/c1-13(2)9-26-12-19-7-15(26)8-20-14-3-5-25(6-4-14)18-16-17(22-10-21-16)23-11-24-18/h7,10-14,20H,3-6,8-9H2,1-2H3,(H,21,22,23,24)
• InChIKey: HOKXXMVWOFJQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.92539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0969038
• LogD (pH = 7.4): -0.3810592
• Log P: 0.746642
• 摩尔折射率: 102.5697 cm^3
• 极化性: 38.87762 Å^3
• 极化表面积: 87.55 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: 1.63
• LOG S: -2.17
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6