N-[1-(cyclohex-1-en-1-yl)ethyl]-9H-purin-6-amine

• ChemBase编号: 836779
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c12c(NC(C3=CCCCC3)C)ncnc1[nH]cn2
• Canonical SMILES: CC(C1=CCCCC1)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H17N5/c1-9(10-5-3-2-4-6-10)18-13-11-12(15-7-14-11)16-8-17-13/h5,7-9H,2-4,6H2,1H3,(H2,14,15,16,17,18)
• InChIKey: QOBVIOGNKODWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-9H-purin-6-amine
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-9H-purin-6-amine
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.865078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8441907
• LogD (pH = 7.4): 1.96866
• Log P: 1.9739239
• 摩尔折射率: 73.0295 cm^3
• 极化性: 27.099834 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.84
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3