5-acetyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 399624
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-8-14(9(2)19-15(8)11(4)22)16(23)18-6-13-7-21-10(3)12(5)24-17(21)20-13/h7,19H,6H2,1-5H3,(H,18,23)
• InChIKey: HHFDIXZCDDBHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7438194
• LogD (pH = 7.4): 1.7888145
• Log P: 1.7894497
• Molar Refractivity: 107.0139 cm^3
• Polarizability: 34.787525 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -3.08
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4