7-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylquinoline-4-carboxamide

• ChemBase ID: 442507
• Molecular Formular: C17H15FN4OS
• Molecular Mass: 342.3906032
• Monoisotopic Mass: 342.09506034
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C17H15FN4OS/c1-10-6-14(13-3-2-11(18)7-15(13)20-10)16(23)19-8-12-9-22-4-5-24-17(22)21-12/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,23)
• InChIKey: DFZRUZKMZHZUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylquinoline-4-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-fluoro-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.8476305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2284236
• LogD (pH = 7.4): 2.2711241
• Log P: 2.2716968
• Molar Refractivity: 91.1706 cm^3
• Polarizability: 35.38949 Å^3
• Polar Surface Area: 59.81 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.2
• Polar Surface Area: 59.81 Å^2