2-(ethylamino)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 321507
• Molecular Formular: C14H17N5OS2
• Molecular Mass: 335.44768
• Monoisotopic Mass: 335.08745219
• SMILES: c1(C(=O)NC(c2nc3n(c2)ccs3)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC(c1cn2c(n1)scc2)C)C
• InChI: InChI=1S/C14H17N5OS2/c1-4-15-13-17-9(3)11(22-13)12(20)16-8(2)10-7-19-5-6-21-14(19)18-10/h5-8H,4H2,1-3H3,(H,15,17)(H,16,20)
• InChIKey: RPHCZADYWXAAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6699547
• LogD (pH = 7.4): 1.6786034
• Log P: 1.6787148
• Molar Refractivity: 100.0715 cm^3
• Polarizability: 32.544865 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -3.96
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 5