N-(propan-2-yl)-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase ID: 220950
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C11H16N6O/c1-7(2)17-8(18)3-4-12-10-9-11(14-5-13-9)16-6-15-10/h5-7H,3-4H2,1-2H3,(H,17,18)(H2,12,13,14,15,16)
• InChIKey: FEKDJOQTVXASSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-[(9H-purin-6-yl)amino]propanamide
• IUPAC Traditional name: N-isopropyl-3-(9H-purin-6-ylamino)propanamide

Database IDs

• PubChem SID: 164276860
• PubChem CID: 42507054

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.329801
• Log P: -0.32419616
• Molar Refractivity: 68.763 cm^3
• Polarizability: 25.621021 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.871549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4649879

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds