N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide

• ChemBase ID: 680627
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H21N5O2/c1-14-5-7-15(8-6-14)25-18(27)12-19(28)26-11-9-16-20(24-13-23-16)21(26)17-4-2-3-10-22-17/h2-8,10,13,21H,9,11-12H2,1H3,(H,23,24)(H,25,27)
• InChIKey: PKRHMUCYBLUFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• IUPAC Traditional name: N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• Synonyms: N-(4-methylphenyl)-3-oxo-3-(4-pyridin-2-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.044409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0796391
• LogD (pH = 7.4): 1.6334572
• Log P: 1.6529605
• Molar Refractivity: 105.7774 cm^3
• Polarizability: 39.91898 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -0.96
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4