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

• ChemBase ID: 221228
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NC(CCCC(C)C)C
• Canonical SMILES: CC(NC(=O)CCNc1ncnc2c1nc[nH]2)CCCC(C)C
• InChI: InChI=1S/C16H26N6O/c1-11(2)5-4-6-12(3)22-13(23)7-8-17-15-14-16(19-9-18-14)21-10-20-15/h9-12H,4-8H2,1-3H3,(H,22,23)(H2,17,18,19,20,21)
• InChIKey: DSBZQMUARGDACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277138
• PubChem CID: 42648754

CALCULATED PROPERTIES

• Acid pKa: 9.87155
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6782595
• LogD (pH = 7.4): 1.8134465
• Log P: 1.8190513
• Molar Refractivity: 91.6386 cm^3
• Polarizability: 34.807278 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds