N-[3-(4-ethoxyphenyl)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 675158
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C20H21N3O4/c1-2-27-15-9-7-14(8-10-15)5-3-11-21-19(25)16-13-22-18-17(24)6-4-12-23(18)20(16)26/h4,6-10,12-13,24H,2-3,5,11H2,1H3,(H,21,25)
• InChIKey: CUTAECHCOMUIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-ethoxyphenyl)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-ethoxyphenyl)propyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[3-(4-ethoxyphenyl)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.468516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9520113
• LogD (pH = 7.4): 1.9483659
• Log P: 1.9520582
• Molar Refractivity: 102.8701 cm^3
• Polarizability: 38.384857 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -3.46
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7