6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile

• ChemBase编号: 5594
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: C1CN(CCN1CCn1cnc2c1nc(nc2NC1CCCCC1)C#N)C
• Canonical SMILES: N#Cc1nc(NC2CCCCC2)c2c(n1)n(CCN1CCN(CC1)C)cn2
• InChI: InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
• InChIKey: OGODDSLNRULSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
• IUPAC传统名: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile
• 别名: 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE

登记号

• PubChem SID: 160969022; 99444436
• PubChem CID: 5288616

理论计算性质

JChem

• Acid pKa: 16.529139
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6351119
• LogD (pH = 7.4): 1.2073973
• Log P: 2.188528
• 摩尔折射率: 107.4553 cm^3
• 极化性: 40.639687 Å^3
• 极化表面积: 85.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.18
• LOG S: -2.87
• 溶解度: 4.94e-01 g/l

详细说明

DrugBank - DB07965

Drug information: experimental