methyl 4-({[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}carbamoyl)butanoate

• ChemBase ID: 428119
• Molecular Formular: C23H23F3N4O3
• Molecular Mass: 460.4489296
• Monoisotopic Mass: 460.17222528
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CCCC(=O)OC)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C23H23F3N4O3/c1-33-21(32)11-5-10-20(31)27-14-19-29-18-9-3-2-8-17(18)22(30-19)28-13-15-6-4-7-16(12-15)23(24,25)26/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,27,31)(H,28,29,30)
• InChIKey: UCAZYWOFAZGMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}carbamoyl)butanoate
• IUPAC Traditional name: methyl 4-({[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}carbamoyl)butanoate
• Synonyms: methyl 5-oxo-5-{[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]amino}pentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9886482
• LogD (pH = 7.4): 3.9989378
• Log P: 3.9990711
• Molar Refractivity: 117.5854 cm^3
• Polarizability: 44.4984 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.78
• LOG S: -7.08
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 9