2-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]butyl}pyridine

• ChemBase ID: 486030
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(c2n(ccn2)CCCCc2ncccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCCCc1ccccn1
• InChI: InChI=1S/C16H19N5/c1-13-15(20-12-19-13)16-18-9-11-21(16)10-5-3-7-14-6-2-4-8-17-14/h2,4,6,8-9,11-12H,3,5,7,10H2,1H3,(H,19,20)
• InChIKey: UFXBQACORNFDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]butyl}pyridine
• IUPAC Traditional name: 2-{4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]butyl}pyridine
• Synonyms: 5'-methyl-1-(4-pyridin-2-ylbutyl)-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.192088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68958575
• LogD (pH = 7.4): 1.5739151
• Log P: 1.5946386
• Molar Refractivity: 92.4238 cm^3
• Polarizability: 31.894392 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -1.75
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6