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

• ChemBase ID: 580990
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)n(c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)n1cccc1C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C20H19N5O/c1-2-9-21-18(7-1)25-10-3-6-17(25)20-19-16(22-14-23-19)8-11-24(20)13-15-5-4-12-26-15/h1-7,9-10,12,14,20H,8,11,13H2,(H,22,23)
• InChIKey: ZPVRJTFREWMJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -1.52

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.922761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6488396
• LogD (pH = 7.4): 2.5305808
• Log P: 2.5882866
• Molar Refractivity: 109.4787 cm^3
• Polarizability: 37.68031 Å^3
• Polar Surface Area: 62.88 Å^2