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

• ChemBase ID: 319287
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: c1(c2c(nc(n1)CNC(=O)C(CC)CC)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: CCC(C(=O)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl)CC
• InChI: InChI=1S/C20H27ClN4O/c1-3-13(4-2)20(26)22-12-18-24-17-10-9-14(21)11-16(17)19(25-18)23-15-7-5-6-8-15/h9-11,13,15H,3-8,12H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: FNPNDMBZKNMHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.843169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9588084
• LogD (pH = 7.4): 4.9600897
• Log P: 4.9601073
• Molar Refractivity: 106.3571 cm^3
• Polarizability: 41.622223 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.81
• LOG S: -6.08
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5