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

• ChemBase ID: 220618
• Molecular Formular: C13H14N6O2
• Molecular Mass: 286.28926
• Monoisotopic Mass: 286.11782372
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H14N6O2/c20-10(15-6-9-2-1-5-21-9)3-4-14-12-11-13(17-7-16-11)19-8-18-12/h1-2,5,7-8H,3-4,6H2,(H,15,20)(H2,14,16,17,18,19)
• InChIKey: SSHOJKWULMWKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276528
• PubChem CID: 42506621

CALCULATED PROPERTIES

• Acid pKa: 9.871407
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.45365107
• LogD (pH = 7.4): -0.31846464
• Log P: -0.3128594
• Molar Refractivity: 76.5991 cm^3
• Polarizability: 28.423733 Å^3
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds