N-(4-methoxyphenyl)-3-[(9H-purin-6-yl)amino]propanamide

• ChemBase ID: 221103
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H16N6O2/c1-23-11-4-2-10(3-5-11)21-12(22)6-7-16-14-13-15(18-8-17-13)20-9-19-14/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H2,16,17,18,19,20)
• InChIKey: JRAXCFYZNMDHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-3-[(9H-purin-6-yl)amino]propanamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-3-(9H-purin-6-ylamino)propanamide

Database IDs

• PubChem SID: 164277013
• PubChem CID: 42507229

CALCULATED PROPERTIES

• Acid pKa: 9.871544
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6215267
• LogD (pH = 7.4): 0.7567132
• Log P: 0.762318
• Molar Refractivity: 87.6172 cm^3
• Polarizability: 32.192364 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds