6-N-(2-methoxyethyl)-2-N-(3-methoxyphenyl)-9H-purine-2,6-diamine

• ChemBase ID: 222027
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(nc(c2c1[nH]cn2)NCCOC)Nc1cc(OC)ccc1
• Canonical SMILES: COCCNc1nc(Nc2cccc(c2)OC)nc2c1nc[nH]2
• InChI: InChI=1S/C15H18N6O2/c1-22-7-6-16-13-12-14(18-9-17-12)21-15(20-13)19-10-4-3-5-11(8-10)23-2/h3-5,8-9H,6-7H2,1-2H3,(H3,16,17,18,19,20,21)
• InChIKey: HNTXTHVZTXOVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-(2-methoxyethyl)-2-N-(3-methoxyphenyl)-9H-purine-2,6-diamine
• IUPAC Traditional name: 6-N-(2-methoxyethyl)-2-N-(3-methoxyphenyl)-9H-purine-2,6-diamine

Database IDs

• PubChem SID: 164277937
• PubChem CID: 39377566

CALCULATED PROPERTIES

• Acid pKa: 9.71085
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6845689
• LogD (pH = 7.4): 1.6828493
• Log P: 1.6847564
• Molar Refractivity: 88.0316 cm^3
• Polarizability: 32.813744 Å^3
• Polar Surface Area: 96.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds