N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 603085
• Molecular Formular: C15H12N6OS2
• Molecular Mass: 356.42538
• Monoisotopic Mass: 356.05140103
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H12N6OS2/c22-13(11-8-21-6-7-23-15(21)20-11)18-5-2-10-9-24-14(19-10)12-16-3-1-4-17-12/h1,3-4,6-9H,2,5H2,(H,18,22)
• InChIKey: HQNVQSUKUUIXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7599896
• LogD (pH = 7.4): 1.7600212
• Log P: 1.7600217
• Molar Refractivity: 123.1545 cm^3
• Polarizability: 33.824547 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.67
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5