N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 763181
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C15H16N4O3/c1-2-18-9-10(7-13(18)20)17-14(21)11-8-16-12-5-3-4-6-19(12)15(11)22/h3-6,8,10H,2,7,9H2,1H3,(H,17,21)
• InChIKey: XISXNKCAQLZGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-(1-ethyl-5-oxo-3-pyrrolidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.04
• LOG S: -0.79
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.8575019
• LogD (pH = 7.4): -0.85750186
• Log P: -0.85750157
• Molar Refractivity: 80.5717 cm^3
• Polarizability: 29.861021 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.511406
• H Acceptors: 4
• H Donor: 1