N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 773682
• Molecular Formular: C16H13N5O2S
• Molecular Mass: 339.37172
• Monoisotopic Mass: 339.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H13N5O2S/c22-14-10-3-1-2-4-11(10)18-13(20-14)5-6-17-15(23)12-9-21-7-8-24-16(21)19-12/h1-4,7-9H,5-6H2,(H,17,23)(H,18,20,22)
• InChIKey: ROZJHUYYQFJQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9618448
• LogD (pH = 7.4): 0.96415764
• Log P: 0.9651997
• Molar Refractivity: 102.6457 cm^3
• Polarizability: 32.829567 Å^3
• Polar Surface Area: 87.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.49
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4