2-(thianthren-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 777353
• Molecular Formular: C18H15N3S2
• Molecular Mass: 337.4618
• Monoisotopic Mass: 337.0707395
• SMILES: c1(nc2c([nH]1)CCNC2)c1c2Sc3c(Sc2ccc1)cccc3
• Canonical SMILES: c1cc2Sc3ccccc3Sc2c(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C18H15N3S2/c1-2-6-15-14(5-1)22-16-7-3-4-11(17(16)23-15)18-20-12-8-9-19-10-13(12)21-18/h1-7,19H,8-10H2,(H,20,21)
• InChIKey: BVBHDIKNKKPKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thianthren-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(thianthren-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-thianthren-1-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.013218
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0966938
• LogD (pH = 7.4): 2.824227
• Log P: 3.654808
• Molar Refractivity: 109.4479 cm^3
• Polarizability: 38.627785 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: 3.42
• LOG S: -3.57
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1