6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 338949
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1c2c([nH]c1C)cc(c1cc3c(OCCO3)cc1)cn2
• Canonical SMILES: Cc1[nH]c2c(n1)ncc(c2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H13N3O2/c1-9-17-12-6-11(8-16-15(12)18-9)10-2-3-13-14(7-10)20-5-4-19-13/h2-3,6-8H,4-5H2,1H3,(H,16,17,18)
• InChIKey: XSIVJYUBCAFSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazo[4,5-b]pyridine
• Synonyms: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.01937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.638544
• LogD (pH = 7.4): 1.6500176
• Log P: 1.6502588
• Molar Refractivity: 74.9187 cm^3
• Polarizability: 30.116407 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.88
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1