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

• ChemBase编号: 466495
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c12c(N3CCC(N(Cc4nc(on4)CC(C)C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Cc1onc(n1)CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)C)C
• InChI: InChI=1S/C18H26N8O/c1-12(2)8-15-23-14(24-27-15)9-25(3)13-4-6-26(7-5-13)18-16-17(20-10-19-16)21-11-22-18/h10-13H,4-9H2,1-3H3,(H,19,20,21,22)
• InChIKey: DGVVNWXQNPEMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.910972
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8390547
• LogD (pH = 7.4): 1.9466987
• Log P: 2.0747397
• 摩尔折射率: 104.7352 cm^3
• 极化性: 39.036896 Å^3
• 极化表面积: 99.86 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: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.85
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 6