13-(2-methoxypyridin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase ID: 833960
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C15H14N4O2S/c1-21-14-9(3-2-4-16-14)10-7-12(20)17-8-11-13(10)19-5-6-22-15(19)18-11/h2-6,10H,7-8H2,1H3,(H,17,20)
• InChIKey: JMROEPPNRDTXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2-methoxypyridin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC Traditional name: 13-(2-methoxypyridin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• Synonyms: 5-(2-methoxypyridin-3-yl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6010336
• LogD (pH = 7.4): 0.60690886
• Log P: 0.6069846
• Molar Refractivity: 93.3902 cm^3
• Polarizability: 31.083122 Å^3
• Polar Surface Area: 68.52 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: 0.11
• LOG S: -2.9
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 2