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

• ChemBase ID: 563173
• Molecular Formular: C23H19N5O
• Molecular Mass: 381.42986
• Monoisotopic Mass: 381.15896025
• SMILES: c12C(N(Cc3oc(cc3)c3c(C#N)cccc3)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C23H19N5O/c24-13-16-5-1-2-6-18(16)21-9-8-17(29-21)14-28-12-10-19-22(27-15-26-19)23(28)20-7-3-4-11-25-20/h1-9,11,15,23H,10,12,14H2,(H,26,27)
• InChIKey: JZISHSRAWITLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.919452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.12184
• LogD (pH = 7.4): 2.8769748
• Log P: 2.9214823
• Molar Refractivity: 109.8986 cm^3
• Polarizability: 43.177578 Å^3
• Polar Surface Area: 81.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.01
• Polar Surface Area: 81.74 Å^2
• Rotatable Bonds: 4