N-[1-(pyrimidin-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 522938
• Molecular Formular: C19H14F3N5OS
• Molecular Mass: 417.4075696
• Monoisotopic Mass: 417.08711575
• SMILES: n12c(C(=O)NC(c3ncncc3)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NC(c1ccncn1)C
• InChI: InChI=1S/C19H14F3N5OS/c1-11(14-5-6-23-10-24-14)25-17(28)16-9-29-18-26-15(8-27(16)18)12-3-2-4-13(7-12)19(20,21)22/h2-11H,1H3,(H,25,28)
• InChIKey: HINQOUVRGAYNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.941579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1480567
• LogD (pH = 7.4): 3.1496706
• Log P: 3.1496913
• Molar Refractivity: 113.3515 cm^3
• Polarizability: 38.339058 Å^3
• Polar Surface Area: 72.18 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: 3.33
• LOG S: -6.55
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 4