3-(1,3-benzothiazol-2-yl)-N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}propanamide

• ChemBase ID: 595053
• Molecular Formular: C24H24ClN5OS
• Molecular Mass: 465.99826
• Monoisotopic Mass: 465.13900909
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1nc3c(s1)cccc3)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(CCc1nc2c(s1)cccc2)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C24H24ClN5OS/c25-15-9-10-18-17(13-15)24(27-16-5-1-2-6-16)30-21(28-18)14-26-22(31)11-12-23-29-19-7-3-4-8-20(19)32-23/h3-4,7-10,13,16H,1-2,5-6,11-12,14H2,(H,26,31)(H,27,28,30)
• InChIKey: OZMHTUYLVXQTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.1889653
• LogD (pH = 7.4): 5.19035
• Log P: 5.1903696
• Molar Refractivity: 127.7727 cm^3
• Polarizability: 50.986988 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.95
• LOG S: -7.42
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7