N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,6-dimethylquinoline-3-carboxamide

• ChemBase ID: 609161
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H18N4OS/c1-11-3-4-16-13(7-11)8-15(12(2)20-16)17(23)19-9-14-10-22-5-6-24-18(22)21-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,23)
• InChIKey: GFSGNHLJCVFDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,6-dimethylquinoline-3-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,6-dimethylquinoline-3-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,6-dimethylquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.584719
• LogD (pH = 7.4): 2.6416583
• Log P: 2.6424162
• Molar Refractivity: 95.9954 cm^3
• Polarizability: 37.49131 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.48426

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.88
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3