2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 695683
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(c(cc(nc1N)c1ncc(cc1)C)c1cc(OCCN(C)C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCCN(C)C)c1ccc(cn1)C
• InChI: InChI=1S/C22H23N5O/c1-15-7-8-20(25-14-15)21-12-18(19(13-23)22(24)26-21)16-5-4-6-17(11-16)28-10-9-27(2)3/h4-8,11-12,14H,9-10H2,1-3H3,(H2,24,26)
• InChIKey: CYOGEQSPFLTLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-{3-[2-(dimethylamino)ethoxy]phenyl}-5'-methyl-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.038427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5338077
• LogD (pH = 7.4): 2.2246706
• Log P: 3.6000748
• Molar Refractivity: 111.5316 cm^3
• Polarizability: 44.829247 Å^3
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -4.05
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 6