N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 682439
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C15H19N5OS/c1-15(2,3)12(9-19-5-4-16-10-19)18-13(21)11-8-20-6-7-22-14(20)17-11/h4-8,10,12H,9H2,1-3H3,(H,18,21)
• InChIKey: IDOBQRZZNWTLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3109363
• LogD (pH = 7.4): 1.7753391
• Log P: 1.8424155
• Molar Refractivity: 96.8685 cm^3
• Polarizability: 32.31032 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.9
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5