N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 677716
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H21N3O2S/c1-3-11-22(14-15-7-9-16(26-2)10-8-15)19(24)17-13-21-18-6-4-5-12-23(18)20(17)25/h4-10,12-13H,3,11,14H2,1-2H3
• InChIKey: JPBMKWOLBXFKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-4-oxo-N-propylpyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[4-(methylthio)benzyl]-4-oxo-N-propyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.997739
• LogD (pH = 7.4): 2.9977396
• Log P: 2.9977396
• Molar Refractivity: 107.2631 cm^3
• Polarizability: 40.110783 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.73
• Polar Surface Area: 54.68 Å^2
• Rotatable Bonds: 6