2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(2-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 691896
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(c(cc(nc1N)c1c(OC)cccc1)c1c(OCCO)cccc1)C#N
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)c1ccccc1OC
• InChI: InChI=1S/C21H19N3O3/c1-26-19-8-4-3-7-15(19)18-12-16(17(13-22)21(23)24-18)14-6-2-5-9-20(14)27-11-10-25/h2-9,12,25H,10-11H2,1H3,(H2,23,24)
• InChIKey: RJOHINBRLSUPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(2-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(2-methoxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-6-(2-methoxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102092
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0519528
• LogD (pH = 7.4): 3.0520563
• Log P: 3.0520577
• Molar Refractivity: 103.7557 cm^3
• Polarizability: 41.841038 Å^3
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.98
• LOG S: -4.64
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 6