1,5-dimethyl-4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 402120
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(c(n(c(c1)C#N)C)C)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H18N6O/c1-12-14(7-15(8-18)23(12)3)10-22(2)11-16-20-17(21-24-16)13-5-4-6-19-9-13/h4-7,9H,10-11H2,1-3H3
• InChIKey: XDQWEIBRCIJIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1,5-dimethyl-4-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrole-2-carbonitrile
• Synonyms: 1,5-dimethyl-4-[(methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.593118
• LogD (pH = 7.4): 1.7941647
• Log P: 1.8846705
• Molar Refractivity: 102.8149 cm^3
• Polarizability: 34.530342 Å^3
• Polar Surface Area: 83.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.29
• LOG S: -2.76
• Polar Surface Area: 83.77 Å^2
• Rotatable Bonds: 5