5-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-2-methoxypyridine

• ChemBase ID: 734069
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: c1(n(c2cnc(cc2)OC)ccn1)c1nc[nH]c1
• Canonical SMILES: COc1ccc(cn1)n1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C12H11N5O/c1-18-11-3-2-9(6-15-11)17-5-4-14-12(17)10-7-13-8-16-10/h2-8H,1H3,(H,13,16)
• InChIKey: OBCMJKXWEBJBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-2-methoxypyridine
• IUPAC Traditional name: 5-[2-(1H-imidazol-4-yl)imidazol-1-yl]-2-methoxypyridine
• Synonyms: 1-(6-methoxypyridin-3-yl)-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.208594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0823838
• LogD (pH = 7.4): 1.2450795
• Log P: 1.2476747
• Molar Refractivity: 86.3106 cm^3
• Polarizability: 26.128035 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.75
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3