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

• ChemBase ID: 825743
• Molecular Formular: C21H24ClN5OS
• Molecular Mass: 429.96616
• Monoisotopic Mass: 429.13900909
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1sc(nc1C)C)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H24ClN5OS/c1-12-18(29-13(2)24-12)10-20(28)23-11-19-26-17-8-7-14(22)9-16(17)21(27-19)25-15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3,(H,23,28)(H,25,26,27)
• InChIKey: YORUEAMPLKVDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.478153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9034193
• LogD (pH = 7.4): 3.9065745
• Log P: 3.906618
• Molar Refractivity: 116.7003 cm^3
• Polarizability: 45.153214 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.97
• LOG S: -6.87
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6