2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 457074
• Molecular Formular: C19H16N6O
• Molecular Mass: 344.36994
• Monoisotopic Mass: 344.13855916
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c26-19(18-22-13-5-1-2-6-14(13)23-18)25-9-7-15-16(11-25)24-17(21-15)12-4-3-8-20-10-12/h1-6,8,10H,7,9,11H2,(H,21,24)(H,22,23)
• InChIKey: WIZFCEPUQRPJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 5-(1H-benzimidazol-2-ylcarbonyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.776325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9914831
• LogD (pH = 7.4): 1.1425503
• Log P: 1.1608022
• Molar Refractivity: 106.6049 cm^3
• Polarizability: 38.06374 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.74
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2