2-{2-[(dimethylamino)methyl]phenoxy}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 701120
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c1(c(c(cc(n1)C)C)C#N)Oc1c(CN(C)C)cccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1Oc1ccccc1CN(C)C)C
• InChI: InChI=1S/C17H19N3O/c1-12-9-13(2)19-17(15(12)10-18)21-16-8-6-5-7-14(16)11-20(3)4/h5-9H,11H2,1-4H3
• InChIKey: YVCTWQUFQAEKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(dimethylamino)methyl]phenoxy}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-{2-[(dimethylamino)methyl]phenoxy}-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-{2-[(dimethylamino)methyl]phenoxy}-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6377776
• LogD (pH = 7.4): 2.411809
• Log P: 3.2926025
• Molar Refractivity: 84.3524 cm^3
• Polarizability: 32.180256 Å^3
• Polar Surface Area: 49.15 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: 3.14
• LOG S: -3.19
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4