N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-3-(3-methoxyphenyl)propanamide

• ChemBase ID: 494295
• Molecular Formular: C24H27ClN4O2
• Molecular Mass: 438.94978
• Monoisotopic Mass: 438.1822538
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1cc(OC)ccc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C24H27ClN4O2/c1-31-19-8-4-5-16(13-19)9-12-23(30)26-15-22-28-21-11-10-17(25)14-20(21)24(29-22)27-18-6-2-3-7-18/h4-5,8,10-11,13-14,18H,2-3,6-7,9,12,15H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: GBEICWCDHUWRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• Synonyms: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-3-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.791203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9629707
• LogD (pH = 7.4): 4.964252
• Log P: 4.96427
• Molar Refractivity: 123.7398 cm^3
• Polarizability: 48.20885 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.93
• LOG S: -6.62
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7