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

• ChemBase ID: 121566
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCCCCC1
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2)N1CCCCCC1
• InChI: InChI=1S/C15H17N3O2/c19-11-12-14(17-8-4-1-2-5-9-17)16-13-7-3-6-10-18(13)15(12)20/h3,6-7,10-11H,1-2,4-5,8-9H2
• InChIKey: KKQXUFZAOHBMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04446762
• PubChem SID: 162215919
• PubChem CID: 918404

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5760117
• LogD (pH = 7.4): 1.5760564
• Log P: 1.5760568
• Molar Refractivity: 87.8263 cm^3
• Polarizability: 28.601105 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%