methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine

• ChemBase ID: 5487
• Molecular Formular: C13H13N5
• Molecular Mass: 239.27582
• Monoisotopic Mass: 239.11709544
• SMILES: n1cnc2c(nc[nH]2)c1c1ccc(CNC)cc1
• Canonical SMILES: CNCc1ccc(cc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
• InChIKey: VRGSDHJXBVCQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine
• Synonyms: N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

Database IDs

• PubChem SID: 160968915; 99444325
• PubChem CID: 11608401

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.300865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9088974
• LogD (pH = 7.4): -0.79380274
• Log P: 0.9927105
• Molar Refractivity: 69.5976 cm^3
• Polarizability: 28.411024 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.8
• LOG S: -3.9
• Solubility (Water): 2.99e-02 g/l

DETAILS

DrugBank - DB07854

Drug information: experimental