1-[4-(8-methyl-2-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 320062
• Molecular Formular: C25H28F3N5O
• Molecular Mass: 471.5179296
• Monoisotopic Mass: 471.2245952
• SMILES: c1(c2c(nc(n1)CN(Cc1c(C(F)(F)F)cccc1)C)c(ccc2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1nc(N2CCN(CC2)C(=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C25H28F3N5O/c1-17-7-6-9-20-23(17)29-22(30-24(20)33-13-11-32(12-14-33)18(2)34)16-31(3)15-19-8-4-5-10-21(19)25(26,27)28/h4-10H,11-16H2,1-3H3
• InChIKey: GWXUMYCZFHNUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(8-methyl-2-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(8-methyl-2-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}quinazolin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 1-[4-(4-acetyl-1-piperazinyl)-8-methyl-2-quinazolinyl]-N-methyl-N-[2-(trifluoromethyl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.255156
• LogD (pH = 7.4): 4.8876166
• Log P: 4.906239
• Molar Refractivity: 127.5448 cm^3
• Polarizability: 48.050747 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.01
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5