5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

• ChemBase ID: 313198
• Molecular Formular: C22H16N4O
• Molecular Mass: 352.38864
• Monoisotopic Mass: 352.13241115
• SMILES: c1(cnc2n(c1)ncc2c1cccc2c1cccn2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cnc2n(c1)ncc2c1cccc2c1cccn2
• InChI: InChI=1S/C22H16N4O/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21/h2-14H,1H3
• InChIKey: FVRYPYDPKSZGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
• IUPAC Traditional name: 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
• Synonyms: ML347

Database IDs

• CAS Number: 1285702-20-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9233446
• LogD (pH = 7.4): 3.9470944
• Log P: 3.9474068
• Molar Refractivity: 114.4305 cm^3
• Polarizability: 43.604145 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: mad; TGF-beta

Product Information

• Salt Data: Free Base