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

• ChemBase编号: 540302
• 分子式: C12H13N7O
• 平均质量: 271.27792
• 单一同位素质量: 271.11815807
• SMILES: n1c(onc1CNc1c2c([nH]cn2)ncn1)C1CCC1
• Canonical SMILES: C1CC(C1)c1onc(n1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H13N7O/c1-2-7(3-1)12-18-8(19-20-12)4-13-10-9-11(15-5-14-9)17-6-16-10/h5-7H,1-4H2,(H2,13,14,15,16,17)
• InChIKey: BOTGFQSLWWTNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• 别名: N-[(5-cyclobutyl-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): 1.0242422
• LogD (pH = 7.4): 1.1478485
• Log P: 1.1530815
• 摩尔折射率: 73.273 cm^3
• 极化性: 26.509537 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: 0.75
• LOG S: -1.82
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 4