3-{[4-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase ID: 824771
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCC1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C20H22N4/c1-2-5-16(6-3-1)8-9-19-20-18(22-15-23-20)10-12-24(19)14-17-7-4-11-21-13-17/h1-7,11,13,15,19H,8-10,12,14H2,(H,22,23)
• InChIKey: IZPSSTBTYCEUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0001955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2550682
• LogD (pH = 7.4): 2.6316125
• Log P: 2.7852926
• Molar Refractivity: 96.5004 cm^3
• Polarizability: 37.145096 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: 2.17
• LOG S: -2.08
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5