3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 620936
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H16N4O2/c1-8-5-9(2)17-13(19)12(8)14(20)18-4-3-10-11(6-18)16-7-15-10/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,17,19)
• InChIKey: XELJXDYDAZNVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.017309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4225675
• LogD (pH = 7.4): -0.9081403
• Log P: -0.89138836
• Molar Refractivity: 76.179 cm^3
• Polarizability: 27.900377 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.77
• LOG S: -1.84
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 1