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

• ChemBase ID: 505418
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1[nH]c(nc1C)CC)C)c1cnn(c1)C
• InChI: InChI=1S/C17H19N7/c1-5-13-21-10(3)16(22-13)14-9(2)15(11-7-20-24(4)8-11)23-17(19)12(14)6-18/h7-8H,5H2,1-4H3,(H2,19,23)(H,21,22)
• InChIKey: WMIAUMXMCWMNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7984924
• LogD (pH = 7.4): 1.7012558
• Log P: 1.7552855
• Molar Refractivity: 104.973 cm^3
• Polarizability: 36.83608 Å^3
• Polar Surface Area: 109.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.01
• Polar Surface Area: 109.2 Å^2
• Rotatable Bonds: 3