N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 517796
• Molecular Formular: C16H17N7OS
• Molecular Mass: 355.41748
• Monoisotopic Mass: 355.1215292
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc3n(c1)ccs3)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCCc1nc2n(c1)ccs2
• InChI: InChI=1S/C16H17N7OS/c1-10(2)13-7-12(21-15-18-9-19-23(13)15)14(24)17-4-3-11-8-22-5-6-25-16(22)20-11/h5-10H,3-4H2,1-2H3,(H,17,24)
• InChIKey: BMRIGAZKISZSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6033872
• LogD (pH = 7.4): 1.6224892
• Log P: 1.6227385
• Molar Refractivity: 117.5975 cm^3
• Polarizability: 34.809357 Å^3
• Polar Surface Area: 89.48 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: 1.79
• LOG S: -3.32
• Polar Surface Area: 89.48 Å^2
• Rotatable Bonds: 5