9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

• ChemBase ID: 3176
• Molecular Formular: C19H24ClN5O3
• Molecular Mass: 405.87856
• Monoisotopic Mass: 405.15676733
• SMILES: COc1c(c(cc(c1OC)OC)Cc1nc2c(N)ncnc2n1CCCC)Cl
• Canonical SMILES: CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N
• InChI: InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
• InChIKey: IVPCTHKPOPQMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
• IUPAC Traditional name: 9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]purin-6-amine
• Synonyms: 9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine

Database IDs

• PubChem SID: 160966620; 46508678
• PubChem CID: 448970

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.59397
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9122834
• LogD (pH = 7.4): 3.1019292
• Log P: 3.1049979
• Molar Refractivity: 108.7266 cm^3
• Polarizability: 41.46182 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.75
• LOG S: -4.16
• Solubility (Water): 2.83e-02 g/l

DETAILS

DrugBank - DB03504

Drug information: experimental