3-(2,6-dimethoxyphenyl)pyrazine-2-carbonitrile

• ChemBase ID: 397447
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: c1(c2c(C#N)nccn2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nccnc1C#N)OC
• InChI: InChI=1S/C13H11N3O2/c1-17-10-4-3-5-11(18-2)12(10)13-9(8-14)15-6-7-16-13/h3-7H,1-2H3
• InChIKey: BOOOVUFLLJLHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethoxyphenyl)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-(2,6-dimethoxyphenyl)pyrazine-2-carbonitrile
• Synonyms: 3-(2,6-dimethoxyphenyl)-2-pyrazinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4975806
• LogD (pH = 7.4): 1.4975806
• Log P: 1.4975806
• Molar Refractivity: 64.7844 cm^3
• Polarizability: 26.372103 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -1.65
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 3