[5-(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-6-yl)furan-2-yl]methanol

• ChemBase ID: 313197
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1c(cc2c(c1)ncnc2NCc1oc(cc1)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1ccc2c(c1)c(ncn2)NCc1ccc(o1)C
• InChI: InChI=1S/C19H17N3O3/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18/h2-8,11,23H,9-10H2,1H3,(H,20,21,22)
• InChIKey: ROCFOIBAEVAOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-6-yl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-6-yl)furan-2-yl]methanol
• Synonyms: CID 44968231; ML167

Database IDs

• CAS Number: 1285702-20-6

CALCULATED PROPERTIES

• Acid pKa: 13.772397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2828474
• LogD (pH = 7.4): 2.33598
• Log P: 2.3367026
• Molar Refractivity: 95.6815 cm^3
• Polarizability: 37.526173 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CDK

Product Information

• Salt Data: Free Base