6-N-benzyl-9H-purine-2,6-diamine

• ChemBase ID: 219715
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1c2c(c(nc1N)NCc1ccccc1)nc[nH]2
• Canonical SMILES: Nc1nc(NCc2ccccc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C12H12N6/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,13,14,15,16,17,18)
• InChIKey: XSSREOLCRTWEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-benzyl-9H-purine-2,6-diamine
• IUPAC Traditional name: 6-N-benzyl-9H-purine-2,6-diamine

Database IDs

• PubChem SID: 164275625
• PubChem CID: 16409607

CALCULATED PROPERTIES

• Acid pKa: 9.732802
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3446629
• LogD (pH = 7.4): 1.3432041
• Log P: 1.3450246
• Molar Refractivity: 71.3517 cm^3
• Polarizability: 25.903511 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds