2-amino-4-(3-ethenylphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 511100
• Molecular Formular: C19H14N4
• Molecular Mass: 298.34126
• Monoisotopic Mass: 298.12184647
• SMILES: c1(c(cc(nc1N)c1ncccc1)c1cc(C=C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)C=C)c1ccccn1
• InChI: InChI=1S/C19H14N4/c1-2-13-6-5-7-14(10-13)15-11-18(17-8-3-4-9-22-17)23-19(21)16(15)12-20/h2-11H,1H2,(H2,21,23)
• InChIKey: CLGSOJNTLIDQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-ethenylphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-ethenylphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-(3-vinylphenyl)-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.039976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9612272
• LogD (pH = 7.4): 3.9623675
• Log P: 3.962382
• Molar Refractivity: 91.6944 cm^3
• Polarizability: 37.090115 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -4.85
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 3