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

• ChemBase ID: 221494
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(=O)n(cnc2c1cccc2)CCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N4O2/c22-16(13-5-3-8-18-11-13)19-9-4-10-21-12-20-15-7-2-1-6-14(15)17(21)23/h1-3,5-8,11-12H,4,9-10H2,(H,19,22)
• InChIKey: GVGDDRDMAIBTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277404
• PubChem CID: 17714918

CALCULATED PROPERTIES

• Acid pKa: 13.846962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6595673
• LogD (pH = 7.4): 0.6666514
• Log P: 0.6667424
• Molar Refractivity: 88.5687 cm^3
• Polarizability: 32.047955 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds