4-oxo-N-(oxolan-3-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 410425
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NC1COCC1
• InChI: InChI=1S/C13H13N3O3/c17-12(15-9-4-6-19-8-9)10-7-14-11-3-1-2-5-16(11)13(10)18/h1-3,5,7,9H,4,6,8H2,(H,15,17)
• InChIKey: PGUXJWSBHJQQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-(oxolan-3-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 4-oxo-N-(oxolan-3-yl)pyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: 4-oxo-N-(tetrahydro-3-furanyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.266935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5567312
• LogD (pH = 7.4): -0.55673134
• Log P: -0.5567308
• Molar Refractivity: 69.3324 cm^3
• Polarizability: 25.654623 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.9
• LOG S: -1.1
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 2