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

• ChemBase ID: 714162
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: c12C(c3nc([nH]c3)CCCC)NCCc2[nH]cn1
• Canonical SMILES: CCCCc1[nH]cc(n1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H19N5/c1-2-3-4-11-15-7-10(18-11)13-12-9(5-6-14-13)16-8-17-12/h7-8,13-14H,2-6H2,1H3,(H,15,18)(H,16,17)
• InChIKey: AYUSTCGBTHFGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.723728
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5345645
• LogD (pH = 7.4): 1.0279967
• Log P: 1.1423323
• Molar Refractivity: 70.2464 cm^3
• Polarizability: 27.074509 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.44
• LOG S: -0.35
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4