2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 538514
• Molecular Formular: C15H13N5S
• Molecular Mass: 295.36222
• Monoisotopic Mass: 295.08916644
• SMILES: c1(c(c2cn(nc2)CC)cc(nc1N)c1sccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1cccs1
• InChI: InChI=1S/C15H13N5S/c1-2-20-9-10(8-18-20)11-6-13(14-4-3-5-21-14)19-15(17)12(11)7-16/h3-6,8-9H,2H2,1H3,(H2,17,19)
• InChIKey: PCLYWTGLVYPNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1-ethylpyrazol-4-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(2-thienyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.018356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.61924
• LogD (pH = 7.4): 2.6193173
• Log P: 2.6193182
• Molar Refractivity: 95.0789 cm^3
• Polarizability: 33.398594 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.29
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 3