4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}oxane-4-carbonitrile

• ChemBase ID: 673028
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: N1(C(=O)C2(C#N)CCOCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H16N4O2/c14-8-13(2-5-19-6-3-13)12(18)17-4-1-10-11(7-17)16-9-15-10/h9H,1-7H2,(H,15,16)
• InChIKey: QQFLLDAJYYBJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4689093
• LogD (pH = 7.4): -0.9542823
• Log P: -0.93761146
• Molar Refractivity: 68.5502 cm^3
• Polarizability: 25.900309 Å^3
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.0
• LOG S: -1.82
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 1