N-ethyl-1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidine-3-carboxamide

• ChemBase ID: 558769
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: n12c(C(=O)N3CC(C(=O)NCC)CC3)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)CC
• InChI: InChI=1S/C21H24N4O2S/c1-3-14-5-7-15(8-6-14)17-12-25-18(13-28-21(25)23-17)20(27)24-10-9-16(11-24)19(26)22-4-2/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,22,26)
• InChIKey: BEZQHQLWYVXRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5586917
• LogD (pH = 7.4): 2.5602806
• Log P: 2.5603008
• Molar Refractivity: 121.7625 cm^3
• Polarizability: 42.738464 Å^3
• Polar Surface Area: 66.71 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: 2.67
• LOG S: -4.37
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5