5-ethyl-2-{[4-(4-methyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase ID: 782282
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ncc(cc1)CC)c1c(nc[nH]1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1c1[nH]cnc1C)nc[nH]2
• InChI: InChI=1S/C18H22N6/c1-3-13-4-5-14(19-8-13)9-24-7-6-15-17(23-11-21-15)18(24)16-12(2)20-10-22-16/h4-5,8,10-11,18H,3,6-7,9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: DKIOJKCOBZSUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-{[4-(4-methyl-1H-imidazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC Traditional name: 5-ethyl-2-{[4-(5-methyl-3H-imidazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• Synonyms: 5-[(5-ethylpyridin-2-yl)methyl]-4-(4-methyl-1H-imidazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.87296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4946708
• LogD (pH = 7.4): 0.9435996
• Log P: 1.024426
• Molar Refractivity: 93.6882 cm^3
• Polarizability: 35.6927 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -0.55
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4