3-methyl-2-{2-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridine

• ChemBase ID: 544978
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(c2n(ccn2)CCC)n(ccn1)CCc1ncccc1C
• Canonical SMILES: CCCn1ccnc1c1nccn1CCc1ncccc1C
• InChI: InChI=1S/C17H21N5/c1-3-10-21-12-8-19-16(21)17-20-9-13-22(17)11-6-15-14(2)5-4-7-18-15/h4-5,7-9,12-13H,3,6,10-11H2,1-2H3
• InChIKey: OFUMJEQPUDAJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{2-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridine
• IUPAC Traditional name: 3-methyl-2-{2-[2-(1-propylimidazol-2-yl)imidazol-1-yl]ethyl}pyridine
• Synonyms: 1-[2-(3-methylpyridin-2-yl)ethyl]-1'-propyl-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.195726
• LogD (pH = 7.4): 2.790098
• Log P: 2.8040102
• Molar Refractivity: 107.7747 cm^3
• Polarizability: 32.9802 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -2.54
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6