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

• ChemBase编号: 580960
• 分子式: C10H11N7O
• 平均质量: 245.24064
• 单一同位素质量: 245.10250801
• SMILES: n1c(noc1CC)CNc1c2c([nH]cn2)ncn1
• Canonical SMILES: CCc1onc(n1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C10H11N7O/c1-2-7-16-6(17-18-7)3-11-9-8-10(13-4-12-8)15-5-14-9/h4-5H,2-3H2,1H3,(H2,11,12,13,14,15)
• InChIKey: OKULYLJPUUMNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• 别名: N-[(5-ethyl-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): 0.53777575
• LogD (pH = 7.4): 0.6613821
• Log P: 0.6666151
• 摩尔折射率: 65.8997 cm^3
• 极化性: 23.566439 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: 0.28
• LOG S: -2.53
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 4