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

• ChemBase ID: 533628
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c2c(nc(c1)c1cnccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cccnc1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C22H19N5O/c1-14-4-5-18-16(9-14)17(10-20(26-18)15-3-2-7-23-11-15)22(28)27-8-6-19-21(12-27)25-13-24-19/h2-5,7,9-11,13H,6,8,12H2,1H3,(H,24,25)
• InChIKey: DWTOLCXHXJNYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6215498
• LogD (pH = 7.4): 2.1594102
• Log P: 2.1763806
• Molar Refractivity: 106.8423 cm^3
• Polarizability: 42.8377 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.77
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2