3-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 692252
• Molecular Formular: C16H12N4O
• Molecular Mass: 276.29268
• Monoisotopic Mass: 276.10111102
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1nc2n(c1)cccc2
• Canonical SMILES: O=c1n(cnc2c1cccc2)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H12N4O/c21-16-13-5-1-2-6-14(13)17-11-20(16)10-12-9-19-8-4-3-7-15(19)18-12/h1-9,11H,10H2
• InChIKey: PRCIUMCLUICKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-2-ylmethyl}quinazolin-4-one
• Synonyms: 3-(imidazo[1,2-a]pyridin-2-ylmethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34998533
• LogD (pH = 7.4): 1.4211428
• Log P: 1.5406665
• Molar Refractivity: 81.7649 cm^3
• Polarizability: 29.369293 Å^3
• Polar Surface Area: 49.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.35
• LOG S: -2.37
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 2