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

• ChemBase编号: 401849
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(N3CCC(NCc4noc(c4)CC(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Cc1onc(c1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)7-15-8-14(24-26-15)9-19-13-3-5-25(6-4-13)18-16-17(21-10-20-16)22-11-23-18/h8,10-13,19H,3-7,9H2,1-2H3,(H,20,21,22,23)
• InChIKey: GNFJDHCWAXZDOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.84685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.87545276
• LogD (pH = 7.4): 0.9647937
• Log P: 1.5775162
• 摩尔折射率: 100.8396 cm^3
• 极化性: 38.056515 Å^3
• 极化表面积: 95.76 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: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.81
• 极化表面积: 95.76 Å^2
• 可自由旋转的化学键: 6