2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 848349
• Molecular Formular: C18H12ClFN4O
• Molecular Mass: 354.7654832
• Monoisotopic Mass: 354.06836692
• SMILES: c1(c(c2cc(c(c(c2)Cl)OC)F)cc(nc1N)c1ncccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)c(c(c1)Cl)OC)c1ccccn1
• InChI: InChI=1S/C18H12ClFN4O/c1-25-17-13(19)6-10(7-14(17)20)11-8-16(15-4-2-3-5-23-15)24-18(22)12(11)9-21/h2-8H,1H3,(H2,22,24)
• InChIKey: GNEFWHZLUDBPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.032148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8136072
• LogD (pH = 7.4): 3.814741
• Log P: 3.8147554
• Molar Refractivity: 93.4925 cm^3
• Polarizability: 37.463154 Å^3
• Polar Surface Area: 84.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.73
• Polar Surface Area: 84.82 Å^2
• Rotatable Bonds: 3