N-[(5-chloro-2-propoxyphenyl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 651694
• Molecular Formular: C19H18ClN3O4
• Molecular Mass: 387.81692
• Monoisotopic Mass: 387.09858375
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)c1cnc2n(c1=O)cccc2O)Cl
• InChI: InChI=1S/C19H18ClN3O4/c1-2-8-27-16-6-5-13(20)9-12(16)10-22-18(25)14-11-21-17-15(24)4-3-7-23(17)19(14)26/h3-7,9,11,24H,2,8,10H2,1H3,(H,22,25)
• InChIKey: SNAICWNCYKUNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-propoxyphenyl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-2-propoxyphenyl)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-(5-chloro-2-propoxybenzyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.23639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3453157
• LogD (pH = 7.4): 2.3391132
• Log P: 2.3453953
• Molar Refractivity: 102.8429 cm^3
• Polarizability: 38.44667 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -4.08
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6