3-{5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase ID: 502055
• Molecular Formular: C16H15N5OS2
• Molecular Mass: 357.4532
• Monoisotopic Mass: 357.07180213
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C16H15N5OS2/c1-23-16-20-13(9-24-16)15(22)21-6-4-11-12(8-21)19-14(18-11)10-3-2-5-17-7-10/h2-3,5,7,9H,4,6,8H2,1H3,(H,18,19)
• InChIKey: NBYDYCPYBQUSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC Traditional name: 3-{5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• Synonyms: 5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.449749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6851625
• LogD (pH = 7.4): 1.8514845
• Log P: 1.8541094
• Molar Refractivity: 105.2858 cm^3
• Polarizability: 36.461018 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.21
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3