4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol

• ChemBase编号: 5858
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(OCC2CCCCC2)c2nc[nH]c2n1)Nc1ccc(O)cc1
• Canonical SMILES: Oc1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
• InChIKey: RFSDQDHHBKYQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol
• IUPAC传统名: 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol
• 别名: 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE

登记号

• PubChem SID: 99444704; 160969285
• PubChem CID: 447649

理论计算性质

JChem

• Acid pKa: 8.947113
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.932058
• LogD (pH = 7.4): 4.038736
• Log P: 4.0696716
• 摩尔折射率: 94.5202 cm^3
• 极化性: 36.383278 Å^3
• 极化表面积: 95.95 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: 4.28
• LOG S: -3.9
• 溶解度: 4.26e-02 g/l

详细说明

DrugBank - DB08233

Drug information: experimental