N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 773260
• Molecular Formular: C18H18ClN5OS
• Molecular Mass: 387.88642
• Monoisotopic Mass: 387.0920589
• SMILES: c1(c2c(nc(n1)CNC(=O)c1scnc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)c1cncs1
• InChI: InChI=1S/C18H18ClN5OS/c19-11-5-6-14-13(7-11)17(22-12-3-1-2-4-12)24-16(23-14)9-21-18(25)15-8-20-10-26-15/h5-8,10,12H,1-4,9H2,(H,21,25)(H,22,23,24)
• InChIKey: WLWWVYDIXODQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3902283
• LogD (pH = 7.4): 3.3915155
• Log P: 3.3915362
• Molar Refractivity: 103.6167 cm^3
• Polarizability: 39.6114 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.9
• LOG S: -6.09
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5