N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase ID: 341096
• Molecular Formular: C22H20ClF3N4O
• Molecular Mass: 448.8686096
• Monoisotopic Mass: 448.12777362
• SMILES: c1(c2c(nc(n1)CNC(=O)c1c(C(F)(F)F)cccc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H20ClF3N4O/c23-13-9-10-18-16(11-13)20(28-14-5-1-2-6-14)30-19(29-18)12-27-21(31)15-7-3-4-8-17(15)22(24,25)26/h3-4,7-11,14H,1-2,5-6,12H2,(H,27,31)(H,28,29,30)
• InChIKey: HFYNRZYQPDNTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(trifluoromethyl)benzamide
• Synonyms: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.883605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.540653
• LogD (pH = 7.4): 5.5419345
• Log P: 5.5419507
• Molar Refractivity: 114.5979 cm^3
• Polarizability: 42.818203 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.82
• LOG S: -7.86
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5