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

• ChemBase ID: 597110
• Molecular Formular: C22H17N5O2S
• Molecular Mass: 415.46768
• Monoisotopic Mass: 415.11029581
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Cc1ccccc1c1nc2n(c1)c(cs2)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H17N5O2S/c1-13-6-2-3-7-14(13)17-11-27-18(12-30-22(27)25-17)21(29)23-10-19-24-16-9-5-4-8-15(16)20(28)26-19/h2-9,11-12H,10H2,1H3,(H,23,29)(H,24,26,28)
• InChIKey: WBXONMRXLVFCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.806812
• LogD (pH = 7.4): 2.8067176
• Log P: 2.8088348
• Molar Refractivity: 128.0012 cm^3
• Polarizability: 43.618748 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: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -6.4
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4