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

• ChemBase ID: 753654
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c12C(N(CCc1[nH]cn2)CCCC)c1ccc(c2ncccc2)cc1
• Canonical SMILES: CCCCN1CCc2c(C1c1ccc(cc1)c1ccccn1)nc[nH]2
• InChI: InChI=1S/C21H24N4/c1-2-3-13-25-14-11-19-20(24-15-23-19)21(25)17-9-7-16(8-10-17)18-6-4-5-12-22-18/h4-10,12,15,21H,2-3,11,13-14H2,1H3,(H,23,24)
• InChIKey: KGXIQENFJBHPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.939178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9118334
• LogD (pH = 7.4): 3.4627774
• Log P: 3.6845644
• Molar Refractivity: 101.1696 cm^3
• Polarizability: 40.4725 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.21
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5