6-(2-chloro-4-fluorophenyl)-4-(4-methylpiperazin-1-yl)quinazoline

• ChemBase ID: 486326
• Molecular Formular: C19H18ClFN4
• Molecular Mass: 356.8244232
• Monoisotopic Mass: 356.1204025
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1c(cc(cc1)F)Cl
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)c1ccc(cc1Cl)F
• InChI: InChI=1S/C19H18ClFN4/c1-24-6-8-25(9-7-24)19-16-10-13(2-5-18(16)22-12-23-19)15-4-3-14(21)11-17(15)20/h2-5,10-12H,6-9H2,1H3
• InChIKey: YTKDQXNDYBGFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloro-4-fluorophenyl)-4-(4-methylpiperazin-1-yl)quinazoline
• IUPAC Traditional name: 6-(2-chloro-4-fluorophenyl)-4-(4-methylpiperazin-1-yl)quinazoline
• Synonyms: 6-(2-chloro-4-fluorophenyl)-4-(4-methylpiperazin-1-yl)quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2597423
• LogD (pH = 7.4): 3.9620686
• Log P: 4.3686557
• Molar Refractivity: 99.7501 cm^3
• Polarizability: 39.664448 Å^3
• Polar Surface Area: 32.26 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: 3.69
• LOG S: -3.95
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2