N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 387218
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: c12c(N3CCC(NCc4nc(no4)CCOC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCCc1noc(n1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H22N8O2/c1-25-7-4-12-22-13(26-23-12)8-17-11-2-5-24(6-3-11)16-14-15(19-9-18-14)20-10-21-16/h9-11,17H,2-8H2,1H3,(H,18,19,20,21)
• InChIKey: LPVLMGFZJYUUBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076739
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5649992
• LogD (pH = 7.4): -0.12413272
• Log P: 0.25085464
• 摩尔折射率: 96.8168 cm^3
• 极化性: 36.09012 Å^3
• 极化表面积: 117.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.15
• 极化表面积: 117.88 Å^2
• 可自由旋转的化学键: 7