6-(2,5-dimethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 539674
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: n12c(C(=O)N(Cc3n[nH]c(c3)COC)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)C
• InChI: InChI=1S/C21H23N5O2S/c1-13-5-6-14(2)17(7-13)18-10-26-19(12-29-21(26)22-18)20(27)25(3)9-15-8-16(11-28-4)24-23-15/h5-8,10,12H,9,11H2,1-4H3,(H,23,24)
• InChIKey: JEFYFFYGTUYKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2,5-dimethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2,5-dimethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9754586
• LogD (pH = 7.4): 2.9770315
• Log P: 2.9770696
• Molar Refractivity: 126.3307 cm^3
• Polarizability: 43.747334 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -6.38
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5