N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 222067
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H14N4O2/c21-15(12-4-3-7-17-10-12)18-8-9-20-11-19-14-6-2-1-5-13(14)16(20)22/h1-7,10-11H,8-9H2,(H,18,21)
• InChIKey: RRENZDVKJXKZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277977
• PubChem CID: 17714917

CALCULATED PROPERTIES

• Acid pKa: 13.829507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59951484
• LogD (pH = 7.4): 0.60669047
• Log P: 0.6067827
• Molar Refractivity: 83.7033 cm^3
• Polarizability: 30.211632 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds