2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 659572
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(c2c(c(nc(c2C)c2ncccc2)N)C#N)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1c(C#N)c(N)nc(c1C)c1ccccn1
• InChI: InChI=1S/C19H20N6/c1-3-4-8-16-23-11-15(24-16)17-12(2)18(14-7-5-6-9-22-14)25-19(21)13(17)10-20/h5-7,9,11H,3-4,8H2,1-2H3,(H2,21,25)(H,23,24)
• InChIKey: RWOCOCYZBPNFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-butyl-1H-imidazol-4-yl)-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-(2-butyl-1H-imidazol-4-yl)-3-methyl-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9522238
• LogD (pH = 7.4): 3.6894243
• Log P: 3.7192197
• Molar Refractivity: 97.9017 cm^3
• Polarizability: 39.339634 Å^3
• Polar Surface Area: 104.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.68
• LOG S: -5.03
• Polar Surface Area: 104.27 Å^2
• Rotatable Bonds: 5