3-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 780185
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H18N4O3S/c22-16(8-12-4-7-25(23,24)11-12)21-6-3-14-15(10-21)20-17(19-14)13-2-1-5-18-9-13/h1-2,4-5,7,9,12H,3,6,8,10-11H2,(H,19,20)
• InChIKey: IOHWIIOQEDLJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.44971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3168852
• LogD (pH = 7.4): -1.1504886
• Log P: -1.1478623
• Molar Refractivity: 103.5695 cm^3
• Polarizability: 36.79215 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.78
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3