2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 435932
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)Cc1nonc1C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)Cc1nonc1C
• InChI: InChI=1S/C16H16N6O2/c1-10-13(21-24-20-10)7-15(23)22-6-4-12-14(9-22)19-16(18-12)11-3-2-5-17-8-11/h2-3,5,8H,4,6-7,9H2,1H3,(H,18,19)
• InChIKey: ZADDTUGFOHCIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: 5-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.44991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58579123
• LogD (pH = 7.4): -0.4193959
• Log P: -0.41676962
• Molar Refractivity: 96.8587 cm^3
• Polarizability: 32.70571 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.08
• LOG S: -2.8
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3