6-(cyclohexylmethoxy)-8-(propan-2-yl)-9H-purin-2-amine

• ChemBase ID: 5871
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: Nc1nc(c2c(n1)[nH]c(C(C)C)n2)OCC1CCCCC1
• Canonical SMILES: CC(c1nc2c([nH]1)nc(nc2OCC1CCCCC1)N)C
• InChI: InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)
• InChIKey: JABXNQUXGJTKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexylmethoxy)-8-(propan-2-yl)-9H-purin-2-amine
• IUPAC Traditional name: 6-(cyclohexylmethoxy)-8-isopropyl-9H-purin-2-amine
• Synonyms: 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE

Database IDs

• PubChem SID: 160969298; 99444718
• PubChem CID: 9547890

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.347085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1778865
• LogD (pH = 7.4): 3.442189
• Log P: 3.470972
• Molar Refractivity: 82.3956 cm^3
• Polarizability: 31.630096 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -3.46
• Solubility (Water): 1.00e-01 g/l

DETAILS

DrugBank - DB08247

Drug information: experimental