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

• ChemBase ID: 683280
• Molecular Formular: C18H15N3O2S
• Molecular Mass: 337.3956
• Monoisotopic Mass: 337.08849774
• SMILES: c1(c(cc(nc1N)c1sccc1)c1c(OCCO)cccc1)C#N
• Canonical SMILES: OCCOc1ccccc1c1cc(nc(c1C#N)N)c1cccs1
• InChI: InChI=1S/C18H15N3O2S/c19-11-14-13(12-4-1-2-5-16(12)23-8-7-22)10-15(21-18(14)20)17-6-3-9-24-17/h1-6,9-10,22H,7-8H2,(H2,20,21)
• InChIKey: PBTZPODDYZZELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9868293
• LogD (pH = 7.4): 2.9868762
• Log P: 2.986877
• Molar Refractivity: 94.1824 cm^3
• Polarizability: 37.961422 Å^3
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.102082

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -4.61
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 5