1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 678046
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)CSc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CSc1ccncc1
• InChI: InChI=1S/C18H17N5OS/c24-17(12-25-14-3-7-19-8-4-14)23-9-5-15-16(11-23)22-18(21-15)13-2-1-6-20-10-13/h1-4,6-8,10H,5,9,11-12H2,(H,21,22)
• InChIKey: CWHDFBXLVHDOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: 2-pyridin-3-yl-5-[(pyridin-4-ylthio)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.449907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14565277
• LogD (pH = 7.4): 0.41249537
• Log P: 0.41661042
• Molar Refractivity: 107.7952 cm^3
• Polarizability: 37.936657 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.56
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4