2-[(5-fluoroquinazolin-4-yl)amino]-1-(furan-2-yl)ethan-1-ol

• ChemBase ID: 372435
• Molecular Formular: C14H12FN3O2
• Molecular Mass: 273.2623832
• Monoisotopic Mass: 273.09135486
• SMILES: c12c(ncnc2cccc1F)NCC(c1occc1)O
• Canonical SMILES: OC(c1ccco1)CNc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C14H12FN3O2/c15-9-3-1-4-10-13(9)14(18-8-17-10)16-7-11(19)12-5-2-6-20-12/h1-6,8,11,19H,7H2,(H,16,17,18)
• InChIKey: FHYZKZLVXQHDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-fluoroquinazolin-4-yl)amino]-1-(furan-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-[(5-fluoroquinazolin-4-yl)amino]-1-(furan-2-yl)ethanol
• Synonyms: 2-[(5-fluoroquinazolin-4-yl)amino]-1-(2-furyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.051617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7411838
• LogD (pH = 7.4): 1.7887416
• Log P: 1.789385
• Molar Refractivity: 72.4902 cm^3
• Polarizability: 27.617226 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -2.89
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4