N-cyclohexyl-3-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)propanamide

• ChemBase ID: 397636
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H22N4O4/c23-14-7-4-10-22-16(14)20-11-13(18(22)26)17(25)19-9-8-15(24)21-12-5-2-1-3-6-12/h4,7,10-12,23H,1-3,5-6,8-9H2,(H,19,25)(H,21,24)
• InChIKey: BKOXHKMUUOHENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl}formamido)propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503769
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.22617537
• LogD (pH = 7.4): 0.222813
• Log P: 0.22621849
• Molar Refractivity: 96.2068 cm^3
• Polarizability: 36.013676 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.12
• LOG S: -3.02
• Polar Surface Area: 112.8 Å^2
• Rotatable Bonds: 5