2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase ID: 564208
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(c(c2nc([nH]c2)CCCC)cc(nc1N)c1ccc(cc1)O)C#N
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)c1ccc(cc1)O
• InChI: InChI=1S/C19H19N5O/c1-2-3-4-18-22-11-17(23-18)14-9-16(24-19(21)15(14)10-20)12-5-7-13(25)8-6-12/h5-9,11,25H,2-4H2,1H3,(H2,21,24)(H,22,23)
• InChIKey: OBWOIYXGHHIFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(4-hydroxyphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9943075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.962723
• LogD (pH = 7.4): 3.6929488
• Log P: 3.734055
• Molar Refractivity: 97.3703 cm^3
• Polarizability: 39.056847 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.79
• LOG S: -4.55
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5