N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 761692
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C14H18N6OS/c1-9(2)6-10(12-15-8-16-19(12)3)17-13(21)11-7-20-4-5-22-14(20)18-11/h4-5,7-10H,6H2,1-3H3,(H,17,21)
• InChIKey: VZJILTPOWAACJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.615259
• Log P: 1.6152718
• Molar Refractivity: 107.3001 cm^3
• Polarizability: 31.380978 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.912664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6151984

供应商提供(Chembridge)

• Log P: 2.41
• LOG S: -3.58
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1