1-(3,5-dimethylphenyl)-4-(7-fluoroquinazolin-4-yl)piperazin-2-one

• ChemBase ID: 650734
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: N1(C(=O)CN(c2c3c(ncn2)cc(cc3)F)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H19FN4O/c1-13-7-14(2)9-16(8-13)25-6-5-24(11-19(25)26)20-17-4-3-15(21)10-18(17)22-12-23-20/h3-4,7-10,12H,5-6,11H2,1-2H3
• InChIKey: MORJKNCDJPMXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-4-(7-fluoroquinazolin-4-yl)piperazin-2-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-4-(7-fluoroquinazolin-4-yl)piperazin-2-one
• Synonyms: 1-(3,5-dimethylphenyl)-4-(7-fluoroquinazolin-4-yl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.342773
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.880281
• LogD (pH = 7.4): 3.9016552
• Log P: 3.9019349
• Molar Refractivity: 99.3502 cm^3
• Polarizability: 37.788307 Å^3
• Polar Surface Area: 49.33 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: 2.72
• LOG S: -5.15
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2