2,3-dimethyl-6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]quinoxaline

• ChemBase ID: 828592
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc3nc(c(nc3cc2)C)C)ccn1
• Canonical SMILES: Cc1nc2cc(ccc2nc1C)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H16N6/c1-10-11(2)22-15-8-13(4-5-14(15)21-10)23-7-6-18-17(23)16-12(3)19-9-20-16/h4-9H,1-3H3,(H,19,20)
• InChIKey: UAMMBZVMVBSEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]quinoxaline
• IUPAC Traditional name: 2,3-dimethyl-6-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]quinoxaline
• Synonyms: 2,3-dimethyl-6-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.110534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85116386
• LogD (pH = 7.4): 1.2727426
• Log P: 1.2826548
• Molar Refractivity: 107.1072 cm^3
• Polarizability: 35.547173 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.36
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2