N-hexyl-7H-purin-6-amine

• ChemBase编号: 104835
• 分子式: C11H17N5
• 平均质量: 219.28618
• 单一同位素质量: 219.14839557
• SMILES: CCCCCCNc1ncnc2c1nc[nH]2
• Canonical SMILES: CCCCCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H17N5/c1-2-3-4-5-6-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,2-6H2,1H3,(H2,12,13,14,15,16)
• InChIKey: SSVCRPKUKBLUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hexyl-7H-purin-6-amine; N-hexyl-9H-purin-6-amine
• IUPAC传统名: N-hexyl-7H-purin-6-amine; adenine,N6-hexyl
• 别名: N^6-Hexyladenine; 6-n-HEXYLAMINOPURINE

登记号

• CAS号: 14333-96-1
• PubChem SID: 162091790
• PubChem CID: 1870

理论计算性质

• Acid pKa: 10.227326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7664449
• LogD (pH = 7.4): 1.9379748
• Log P: 1.9412702
• 摩尔折射率: 66.7885 cm^3
• 极化性: 24.389788 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 02157371

Crystalline

MP Biomedicals - 05203553

MP Biomedicals Rare Chemical collection