2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 829723
• Molecular Formular: C20H16N6
• Molecular Mass: 340.38124
• Monoisotopic Mass: 340.14364454
• SMILES: c1(c2c(c(nc(c3cn(cc3)C)c2)N)C#N)c(n[nH]c1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1c1ccccc1)c1ccn(c1)C
• InChI: InChI=1S/C20H16N6/c1-26-8-7-14(12-26)18-9-15(16(10-21)20(22)24-18)17-11-23-25-19(17)13-5-3-2-4-6-13/h2-9,11-12H,1H3,(H2,22,24)(H,23,25)
• InChIKey: FSDZRZHEENLPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(1-methylpyrrol-3-yl)-4-(3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-(3-phenyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6981168
• LogD (pH = 7.4): 3.6983194
• Log P: 3.698322
• Molar Refractivity: 102.6441 cm^3
• Polarizability: 41.683643 Å^3
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -4.82
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 3