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

• ChemBase ID: 226883
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCc1ncccc1
• Canonical SMILES: O=C(CCCn1cnc2c(c1=O)cccc2)NCCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c24-18(21-12-10-15-6-3-4-11-20-15)9-5-13-23-14-22-17-8-2-1-7-16(17)19(23)25/h1-4,6-8,11,14H,5,9-10,12-13H2,(H,21,24)
• InChIKey: QTIACKLIUNUGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282793
• PubChem CID: 39400756

CALCULATED PROPERTIES

• Acid pKa: 15.12363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1480377
• LogD (pH = 7.4): 1.1934831
• Log P: 1.1940938
• Molar Refractivity: 96.6869 cm^3
• Polarizability: 35.93576 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds