2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 547208
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)O)OC)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1)CC)C#N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H17N5O2/c1-3-25-11-13(6-14(25)9-21)15-8-17(24-20(23)16(15)10-22)12-4-5-18(26)19(7-12)27-2/h4-8,11,26H,3H2,1-2H3,(H2,23,24)
• InChIKey: NJJGDGGFIPILNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(4-hydroxy-3-methoxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.749995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0317369
• LogD (pH = 7.4): 3.0138774
• Log P: 3.032731
• Molar Refractivity: 102.9843 cm^3
• Polarizability: 40.58466 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -4.75
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 4