6-N-(2-phenylethyl)-9H-purine-2,6-diamine hydrochloride

• ChemBase ID: 219773
• Molecular Formular: C13H15ClN6
• Molecular Mass: 290.7514
• Monoisotopic Mass: 290.10467219
• SMILES: n1c2c(c(nc1N)NCCc1ccccc1)nc[nH]2.Cl
• Canonical SMILES: Nc1nc(NCCc2ccccc2)c2c(n1)[nH]cn2.Cl
• InChI: InChI=1S/C13H14N6.ClH/c14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9;/h1-5,8H,6-7H2,(H4,14,15,16,17,18,19);1H
• InChIKey: TWYPPZTWGMSRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-(2-phenylethyl)-9H-purine-2,6-diamine hydrochloride
• IUPAC Traditional name: 6-N-(2-phenylethyl)-9H-purine-2,6-diamine hydrochloride

Database IDs

• PubChem SID: 164275683
• PubChem CID: 52994255

CALCULATED PROPERTIES

• Acid pKa: 9.736677
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6333112
• LogD (pH = 7.4): 1.631881
• Log P: 1.6336857
• Molar Refractivity: 76.1067 cm^3
• Polarizability: 27.670708 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds