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

• ChemBase ID: 380927
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: N1(C(=O)c2c(onc2CC)C)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C18H19N5O2/c1-3-13-15(11(2)25-22-13)18(24)23-8-6-14-16(21-10-20-14)17(23)12-5-4-7-19-9-12/h4-5,7,9-10,17H,3,6,8H2,1-2H3,(H,20,21)
• InChIKey: GOBSFEUWGMFWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30271307
• LogD (pH = 7.4): 0.7924568
• Log P: 0.8046711
• Molar Refractivity: 93.2836 cm^3
• Polarizability: 34.44357 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.33188

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.78
• LOG S: -1.0
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3