6-N-[3-(propan-2-yloxy)propyl]-9H-purine-2,6-diamine

• ChemBase ID: 222684
• Molecular Formular: C11H18N6O
• Molecular Mass: 250.30022
• Monoisotopic Mass: 250.15420923
• SMILES: n1c2c(c(nc1N)NCCCOC(C)C)nc[nH]2
• Canonical SMILES: CC(OCCCNc1nc(N)nc2c1nc[nH]2)C
• InChI: InChI=1S/C11H18N6O/c1-7(2)18-5-3-4-13-9-8-10(15-6-14-8)17-11(12)16-9/h6-7H,3-5H2,1-2H3,(H4,12,13,14,15,16,17)
• InChIKey: NXFBEILCNHEDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-N-[3-(propan-2-yloxy)propyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: 6-N-(3-isopropoxypropyl)-9H-purine-2,6-diamine

Database IDs

• PubChem SID: 164278594
• PubChem CID: 39378384

CALCULATED PROPERTIES

• Acid pKa: 9.73682
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4065433
• LogD (pH = 7.4): 0.4051144
• Log P: 0.40691862
• Molar Refractivity: 71.8154 cm^3
• Polarizability: 26.231436 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds