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

• ChemBase ID: 674925
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1occc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(CCc1ccco1)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H23ClN4O2/c22-14-7-9-18-17(12-14)21(24-15-4-1-2-5-15)26-19(25-18)13-23-20(27)10-8-16-6-3-11-28-16/h3,6-7,9,11-12,15H,1-2,4-5,8,10,13H2,(H,23,27)(H,24,25,26)
• InChIKey: HPAKJWLRKICTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.475273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0687103
• LogD (pH = 7.4): 4.0699906
• Log P: 4.0700107
• Molar Refractivity: 109.8215 cm^3
• Polarizability: 42.55866 Å^3
• Polar Surface Area: 80.05 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: 4.19
• LOG S: -5.93
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7