3-(2-methyl-1H-imidazol-1-yl)-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazine

• ChemBase ID: 394308
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: n1(c(ncc1)C)c1nnc(c2c3c(n(cc3)C)ncc2)cc1
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(nn1)n1ccnc1C
• InChI: InChI=1S/C16H14N6/c1-11-17-8-10-22(11)15-4-3-14(19-20-15)12-5-7-18-16-13(12)6-9-21(16)2/h3-10H,1-2H3
• InChIKey: FAWJGSIFDAHMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazine
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridazine
• Synonyms: 1-methyl-4-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8466671
• LogD (pH = 7.4): 1.6616155
• Log P: 1.7617936
• Molar Refractivity: 95.0101 cm^3
• Polarizability: 33.110344 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -2.39
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2