2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile

• ChemBase ID: 703441
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(c(nc(cc1c1cnc(N(C)C)cc1)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(nc1)N(C)C)c1ccc(cc1C)O
• InChI: InChI=1S/C20H19N5O/c1-12-8-14(26)5-6-15(12)18-9-16(17(10-21)20(22)24-18)13-4-7-19(23-11-13)25(2)3/h4-9,11,26H,1-3H3,(H2,22,24)
• InChIKey: WIJJAPXIHFGFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile
• Synonyms: 2'-amino-6-(dimethylamino)-6'-(4-hydroxy-2-methylphenyl)-3,4'-bipyridine-3'-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.116361
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2436728
• LogD (pH = 7.4): 3.7310646
• Log P: 3.7521873
• Molar Refractivity: 104.1443 cm^3
• Polarizability: 40.644024 Å^3
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -4.56
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 3