12-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase ID: 764803
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1Cc2c([nH]cn2)CC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCNC(=O)c1s2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H16N4O2S/c23-17-16-11(3-5-19-17)12-7-10(1-2-15(12)25-16)18(24)22-6-4-13-14(8-22)21-9-20-13/h1-2,7,9H,3-6,8H2,(H,19,23)(H,20,21)
• InChIKey: CPXXEGIVPHCDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC Traditional name: 12-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• Synonyms: 6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.434596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28139234
• LogD (pH = 7.4): 0.79590786
• Log P: 0.81257045
• Molar Refractivity: 95.6814 cm^3
• Polarizability: 36.347816 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.6
• LOG S: -2.28
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1