1-{3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidine-4-carboxamide

• ChemBase ID: 121562
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C15H16N4O3/c16-13(21)10-4-7-18(8-5-10)14-11(9-20)15(22)19-6-2-1-3-12(19)17-14/h1-3,6,9-10H,4-5,7-8H2,(H2,16,21)
• InChIKey: IMRLJPWEXHEVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}piperidine-4-carboxamide
• Synonyms: 1-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 162215915
• PubChem CID: 904240

CALCULATED PROPERTIES

• Acid pKa: 15.872509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4527388
• LogD (pH = 7.4): -0.45271024
• Log P: -0.45270988
• Molar Refractivity: 91.2874 cm^3
• Polarizability: 29.861021 Å^3
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true