N-[1-(pyrazin-2-yl)propan-2-yl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 598639
• Molecular Formular: C20H16F3N5OS
• Molecular Mass: 431.4341496
• Monoisotopic Mass: 431.10276582
• SMILES: n12c(C(=O)NC(Cc3nccnc3)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)Cc1cnccn1
• InChI: InChI=1S/C20H16F3N5OS/c1-12(7-15-9-24-5-6-25-15)26-18(29)17-11-30-19-27-16(10-28(17)19)13-3-2-4-14(8-13)20(21,22)23/h2-6,8-12H,7H2,1H3,(H,26,29)
• InChIKey: WKPCBACININPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)propan-2-yl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[1-(pyrazin-2-yl)propan-2-yl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[1-methyl-2-(2-pyrazinyl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.124152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7210553
• LogD (pH = 7.4): 2.7226598
• Log P: 2.7226803
• Molar Refractivity: 116.9977 cm^3
• Polarizability: 40.159153 Å^3
• Polar Surface Area: 72.18 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: 3.46
• LOG S: -6.64
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5