8-fluoro-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 542868
• Molecular Formular: C17H23FN4O
• Molecular Mass: 318.3891232
• Monoisotopic Mass: 318.1855896
• SMILES: c1(=O)c2c(ncn1CCN1CCN(CC1)C(C)C)c(F)ccc2
• Canonical SMILES: CC(N1CCN(CC1)CCn1cnc2c(c1=O)cccc2F)C
• InChI: InChI=1S/C17H23FN4O/c1-13(2)21-9-6-20(7-10-21)8-11-22-12-19-16-14(17(22)23)4-3-5-15(16)18/h3-5,12-13H,6-11H2,1-2H3
• InChIKey: QDGYTJFYDALKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-fluoro-3-[2-(4-isopropylpiperazin-1-yl)ethyl]quinazolin-4-one
• Synonyms: 8-fluoro-3-[2-(4-isopropylpiperazin-1-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3235232
• LogD (pH = 7.4): 0.3692328
• Log P: 1.7302669
• Molar Refractivity: 91.2491 cm^3
• Polarizability: 33.54576 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.8
• LOG S: -2.2
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4