2-(azepan-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 121577
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCCCCC1
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCCCCC1
• InChI: InChI=1S/C16H19N3O2/c1-12-7-6-10-19-14(12)17-15(13(11-20)16(19)21)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3
• InChIKey: GEOGCSVWNQFJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-(azepan-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• PubChem SID: 162215930
• PubChem CID: 687490

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9715716
• LogD (pH = 7.4): 1.971607
• Log P: 1.9716073
• Molar Refractivity: 92.1834 cm^3
• Polarizability: 30.43895 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true