2-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 688574
• Molecular Formular: C18H15N3S
• Molecular Mass: 305.3968
• Monoisotopic Mass: 305.0986685
• SMILES: n1c([nH]c2c1CNCC2)c1cc2c(sc3c2cccc3)cc1
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C18H15N3S/c1-2-4-16-12(3-1)13-9-11(5-6-17(13)22-16)18-20-14-7-8-19-10-15(14)21-18/h1-6,9,19H,7-8,10H2,(H,20,21)
• InChIKey: MWEHUYMQNBXAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-dibenzo[b,d]thien-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.65935206
• LogD (pH = 7.4): 2.38476
• Log P: 3.2221625
• Molar Refractivity: 99.7121 cm^3
• Polarizability: 37.460533 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.23
• LOG S: -4.29
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1