2-(2,3-dimethoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 744653
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: n1c(c2c(c(OC)ccc2)OC)c(C#N)ccc1C(C)C
• Canonical SMILES: N#Cc1ccc(nc1c1cccc(c1OC)OC)C(C)C
• InChI: InChI=1S/C17H18N2O2/c1-11(2)14-9-8-12(10-18)16(19-14)13-6-5-7-15(20-3)17(13)21-4/h5-9,11H,1-4H3
• InChIKey: MRNFZRBEKPOEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-(2,3-dimethoxyphenyl)-6-isopropylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.704289
• LogD (pH = 7.4): 3.704295
• Log P: 3.704295
• Molar Refractivity: 81.1062 cm^3
• Polarizability: 32.72277 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.0
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 4