2-butyl-4-{[4-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase ID: 318573
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c12C(N(Cc3nc([nH]c3)CCCC)CCc1[nH]cn2)c1oc(cc1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1c1ccc(o1)C)nc[nH]2
• InChI: InChI=1S/C19H25N5O/c1-3-4-5-17-20-10-14(23-17)11-24-9-8-15-18(22-12-21-15)19(24)16-7-6-13(2)25-16/h6-7,10,12,19H,3-5,8-9,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: MONXUIMOVRSCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4279315
• LogD (pH = 7.4): 2.0927284
• Log P: 2.205283
• Molar Refractivity: 97.5441 cm^3
• Polarizability: 37.138916 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.57
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6