2-amino-4-(3-hydroxy-4-methoxyphenyl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 853189
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: c1(c(cc(nc1N)c1cnccc1)c1cc(c(cc1)OC)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)OC)c1cccnc1
• InChI: InChI=1S/C18H14N4O2/c1-24-17-5-4-11(7-16(17)23)13-8-15(12-3-2-6-21-10-12)22-18(20)14(13)9-19/h2-8,10,23H,1H3,(H2,20,22)
• InChIKey: AGYYALLPNZKIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.319967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.355293
• LogD (pH = 7.4): 2.373136
• Log P: 2.3785932
• Molar Refractivity: 90.8242 cm^3
• Polarizability: 36.55961 Å^3
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 3