2-{2-[6-amino-5-cyano-4-(pyridin-3-yl)pyridin-2-yl]phenoxy}acetamide

• ChemBase ID: 821525
• Molecular Formular: C19H15N5O2
• Molecular Mass: 345.3547
• Monoisotopic Mass: 345.12257475
• SMILES: c1(c(nc(cc1c1cnccc1)c1c(OCC(=O)N)cccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1ccccc1OCC(=O)N
• InChI: InChI=1S/C19H15N5O2/c20-9-15-14(12-4-3-7-23-10-12)8-16(24-19(15)22)13-5-1-2-6-17(13)26-11-18(21)25/h1-8,10H,11H2,(H2,21,25)(H2,22,24)
• InChIKey: SMDUISYSJMIUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[6-amino-5-cyano-4-(pyridin-3-yl)pyridin-2-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{2-[6-amino-5-cyano-4-(pyridin-3-yl)pyridin-2-yl]phenoxy}acetamide
• Synonyms: 2-[2-(6'-amino-5'-cyano-3,4'-bipyridin-2'-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3095587
• LogD (pH = 7.4): 1.3526148
• Log P: 1.3531992
• Molar Refractivity: 96.7501 cm^3
• Polarizability: 38.994453 Å^3
• Polar Surface Area: 127.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -3.37
• Polar Surface Area: 127.91 Å^2
• Rotatable Bonds: 5