9-butyl-8-[(4-methoxyphenyl)methyl]-9H-purin-6-amine

• ChemBase ID: 3536
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: CCCCn1c2ncnc(c2nc1Cc1ccc(cc1)OC)N
• Canonical SMILES: CCCCn1c(Cc2ccc(cc2)OC)nc2c1ncnc2N
• InChI: InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
• InChIKey: NVYATAJRTRFKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-8-[(4-methoxyphenyl)methyl]-9H-purin-6-amine
• IUPAC Traditional name: 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine
• Synonyms: 9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine

Database IDs

• PubChem SID: 46505705; 160966975
• PubChem CID: 5289227

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.595957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6174693
• LogD (pH = 7.4): 2.8131042
• Log P: 2.8162956
• Molar Refractivity: 90.9954 cm^3
• Polarizability: 34.493664 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -3.64
• Solubility (Water): 7.06e-02 g/l

DETAILS

DrugBank - DB03899

Drug information: experimental