2-benzoyl-6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidine

• ChemBase ID: 127169
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: CCc1c(n2cc(nc2nc1OC)C(=O)c1ccccc1)C
• Canonical SMILES: CCc1c(OC)nc2n(c1C)cc(n2)C(=O)c1ccccc1
• InChI: InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3
• InChIKey: NRJVHCSYLGLURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidine
• IUPAC Traditional name: divaplon
• Synonyms: Divaplon

Database IDs

• CAS Number: 90808-12-1
• PubChem SID: 162221491
• PubChem CID: 65822
• Unique Ingredient Identifier: 4AOV43246G
• Wikipedia Title: Divaplon

CALCULATED PROPERTIES

• Polarizability: 31.95063 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2467647
• LogD (pH = 7.4): 3.246835
• Log P: 3.246836
• Molar Refractivity: 86.5617 cm^3