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

• ChemBase编号: 449956
• 分子式: C11H13N7O
• 平均质量: 259.26722
• 单一同位素质量: 259.11815807
• SMILES: n1c(onc1CNc1c2c([nH]cn2)ncn1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C11H13N7O/c1-6(2)11-17-7(18-19-11)3-12-9-8-10(14-4-13-8)16-5-15-9/h4-6H,3H2,1-2H3,(H2,12,13,14,15,16)
• InChIKey: KKEGEKYQNPJMMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.865834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0744373
• LogD (pH = 7.4): 1.1980436
• Log P: 1.2032766
• 摩尔折射率: 70.4742 cm^3
• 极化性: 25.393333 Å^3
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.67
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 4