9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

• ChemBase ID: 2472
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: COc1cc(cc(c1OC)OC)Cc1nc2c(N)ncnc2n1CCCC
• Canonical SMILES: CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N
• InChI: InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
• InChIKey: TUOSCZDRWRYPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
• IUPAC Traditional name: 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine
• Synonyms: 9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine

Database IDs

• PubChem SID: 46505689; 160965922
• PubChem CID: 448965

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.595587
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3036957
• LogD (pH = 7.4): 2.4977932
• Log P: 2.5009532
• Molar Refractivity: 103.9218 cm^3
• Polarizability: 39.544197 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -3.83
• Solubility (Water): 5.44e-02 g/l

DETAILS

DrugBank - DB02754

Drug information: experimental