4-[5-(quinolin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]benzonitrile

• ChemBase ID: 733695
• Molecular Formular: C23H19N5
• Molecular Mass: 365.43046
• Monoisotopic Mass: 365.16404563
• SMILES: c12C(N(Cc3nc4c(cc3)cccc4)CCc1[nH]cn2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H19N5/c24-13-16-5-7-18(8-6-16)23-22-21(25-15-26-22)11-12-28(23)14-19-10-9-17-3-1-2-4-20(17)27-19/h1-10,15,23H,11-12,14H2,(H,25,26)
• InChIKey: YULSRFNZYGOROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(quinolin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
• IUPAC Traditional name: 4-[5-(quinolin-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
• Synonyms: 4-[5-(quinolin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5294554
• LogD (pH = 7.4): 3.3156984
• Log P: 3.3649578
• Molar Refractivity: 108.422 cm^3
• Polarizability: 42.909847 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.62
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 3