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

• ChemBase ID: 221122
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C13H20N6O/c1-9(2)3-5-14-10(20)4-6-15-12-11-13(17-7-16-11)19-8-18-12/h7-9H,3-6H2,1-2H3,(H,14,20)(H2,15,16,17,18,19)
• InChIKey: PNTSKPKCDUROGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277032
• PubChem CID: 42507250

CALCULATED PROPERTIES

• Acid pKa: 9.871549
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37254718
• LogD (pH = 7.4): 0.5077341
• Log P: 0.513339
• Molar Refractivity: 78.0178 cm^3
• Polarizability: 29.292347 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds