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

• ChemBase ID: 432778
• Molecular Formular: C12H15N3O3S
• Molecular Mass: 281.3308
• Monoisotopic Mass: 281.08341236
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15N3O3S/c16-12(5-9-2-4-19(17,18)7-9)15-3-1-10-11(6-15)14-8-13-10/h2,4,8-9H,1,3,5-7H2,(H,13,14)
• InChIKey: XCFMIVXTANDYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4862678
• LogD (pH = 7.4): -1.9716316
• Log P: -1.9549601
• Molar Refractivity: 70.6248 cm^3
• Polarizability: 27.476227 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.37
• LOG S: -1.39
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 2