3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 226694
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCCc1ncccc1
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCCc1ccccn1
• InChI: InChI=1S/C18H18N4O2/c23-17(20-11-8-14-5-3-4-10-19-14)9-12-22-13-21-16-7-2-1-6-15(16)18(22)24/h1-7,10,13H,8-9,11-12H2,(H,20,23)
• InChIKey: AGCFULCFGJXYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(4-oxoquinazolin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164282604
• PubChem CID: 36249273

CALCULATED PROPERTIES

• Acid pKa: 15.080475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8590309
• LogD (pH = 7.4): 0.9048175
• Log P: 0.9054327
• Molar Refractivity: 91.9319 cm^3
• Polarizability: 34.09686 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds