N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 832174
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: c12C(C(=O)NCc3nc(sc3)c3sccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C15H15N5OS2/c21-14(13-12-10(3-4-16-13)18-8-19-12)17-6-9-7-23-15(20-9)11-2-1-5-22-11/h1-2,5,7-8,13,16H,3-4,6H2,(H,17,21)(H,18,19)
• InChIKey: WWGMPSNBDFCBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3356134
• LogD (pH = 7.4): 0.80357057
• Log P: 0.9034922
• Molar Refractivity: 99.0254 cm^3
• Polarizability: 34.63475 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -3.05
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4