N-{3-[(pyridin-3-yl)amino]propyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 778217
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCCNc1cccnc1
• InChI: InChI=1S/C14H15N5OS/c20-13(12-10-19-7-8-21-14(19)18-12)17-6-2-5-16-11-3-1-4-15-9-11/h1,3-4,7-10,16H,2,5-6H2,(H,17,20)
• InChIKey: KLYGZFWBYNFKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(pyridin-3-yl)amino]propyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-3-ylamino)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[3-(3-pyridinylamino)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.060972996
• LogD (pH = 7.4): 0.36381438
• Log P: 0.37020373
• Molar Refractivity: 94.1068 cm^3
• Polarizability: 30.21785 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.32
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6