6,7-dimethyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 788332
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: [nH]1c(nc2c1c(c(cc2)C)C)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)c1ccncc1
• InChI: InChI=1S/C14H13N3/c1-9-3-4-12-13(10(9)2)17-14(16-12)11-5-7-15-8-6-11/h3-8H,1-2H3,(H,16,17)
• InChIKey: XZJDWKHJDLTUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-dimethyl-2-(pyridin-4-yl)-3H-1,3-benzodiazole
• Synonyms: 6,7-dimethyl-2-pyridin-4-yl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.977947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6038744
• LogD (pH = 7.4): 3.0817654
• Log P: 3.0934446
• Molar Refractivity: 77.9956 cm^3
• Polarizability: 27.634134 Å^3
• Polar Surface Area: 41.57 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: 3.27
• LOG S: -3.62
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1