6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 716451
• Molecular Formular: C15H12N4
• Molecular Mass: 248.28258
• Monoisotopic Mass: 248.1061964
• SMILES: c12c(ccn1C)c(c1cc3[nH]cnc3cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C15H12N4/c1-19-7-5-12-11(4-6-16-15(12)19)10-2-3-13-14(8-10)18-9-17-13/h2-9H,1H3,(H,17,18)
• InChIKey: HKRGUWHCECCRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-3H-1,3-benzodiazole
• Synonyms: 6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.08165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0013452
• LogD (pH = 7.4): 2.370513
• Log P: 2.378957
• Molar Refractivity: 73.8836 cm^3
• Polarizability: 31.152391 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.9
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1