N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase ID: 442432
• Molecular Formular: C25H27ClN6O2
• Molecular Mass: 478.97388
• Monoisotopic Mass: 478.18840181
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1ccc(N3C(=O)NCC3)cc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCNC1=O)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C25H27ClN6O2/c26-17-7-10-21-20(14-17)24(29-18-3-1-2-4-18)31-22(30-21)15-28-23(33)13-16-5-8-19(9-6-16)32-12-11-27-25(32)34/h5-10,14,18H,1-4,11-13,15H2,(H,27,34)(H,28,33)(H,29,30,31)
• InChIKey: TZVCHXAAGOBNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• Synonyms: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.63241
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7011747
• LogD (pH = 7.4): 3.7024584
• Log P: 3.702477
• Molar Refractivity: 132.2589 cm^3
• Polarizability: 50.980278 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.22
• LOG S: -7.26
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 7