3-[(5-fluoroquinazolin-4-yl)amino]piperidin-2-one

• ChemBase ID: 572541
• Molecular Formular: C13H13FN4O
• Molecular Mass: 260.2669232
• Monoisotopic Mass: 260.10733928
• SMILES: c1(c2c(F)cccc2ncn1)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1Nc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C13H13FN4O/c14-8-3-1-4-9-11(8)12(17-7-16-9)18-10-5-2-6-15-13(10)19/h1,3-4,7,10H,2,5-6H2,(H,15,19)(H,16,17,18)
• InChIKey: WLNDYAYRMLXXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-fluoroquinazolin-4-yl)amino]piperidin-2-one
• IUPAC Traditional name: 3-[(5-fluoroquinazolin-4-yl)amino]piperidin-2-one
• Synonyms: 3-[(5-fluoroquinazolin-4-yl)amino]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1066043
• LogD (pH = 7.4): 1.14693
• Log P: 1.1474706
• Molar Refractivity: 69.614 cm^3
• Polarizability: 26.54454 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.03
• LOG S: -2.49
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2