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

• ChemBase ID: 494145
• Molecular Formular: C22H23ClN4O2
• Molecular Mass: 410.89662
• Monoisotopic Mass: 410.15095368
• SMILES: c1(c2c(nc(n1)CNC(=O)COc1ccccc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C22H23ClN4O2/c23-15-10-11-19-18(12-15)22(25-16-6-4-5-7-16)27-20(26-19)13-24-21(28)14-29-17-8-2-1-3-9-17/h1-3,8-12,16H,4-7,13-14H2,(H,24,28)(H,25,26,27)
• InChIKey: BWWQGSCHVFPLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.054132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.420837
• LogD (pH = 7.4): 4.422112
• Log P: 4.4221373
• Molar Refractivity: 113.9158 cm^3
• Polarizability: 44.527386 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.67
• LOG S: -5.78
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7