9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine

• ChemBase ID: 2100
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: COc1ccc(OC)cc1Cc1nc2c(N)ncnc2n1CCCC
• Canonical SMILES: CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1ncnc2N
• InChI: InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
• InChIKey: PPFZLLAIQRZNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine
• IUPAC Traditional name: 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine
• Synonyms: 9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine

Database IDs

• PubChem SID: 46507270; 160965554
• PubChem CID: 448969

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.593065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4678175
• LogD (pH = 7.4): 2.6555936
• Log P: 2.6586244
• Molar Refractivity: 97.4586 cm^3
• Polarizability: 37.014496 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.92
• LOG S: -3.74
• Solubility (Water): 6.18e-02 g/l

DETAILS

DrugBank - DB02359

Drug information: experimental