5-[6-(piperazin-1-yl)pyridin-2-yl]thiophene-2-carbonitrile

• ChemBase ID: 575355
• Molecular Formular: C14H14N4S
• Molecular Mass: 270.35276
• Monoisotopic Mass: 270.09391747
• SMILES: n1c(N2CCNCC2)cccc1c1sc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(s1)c1cccc(n1)N1CCNCC1
• InChI: InChI=1S/C14H14N4S/c15-10-11-4-5-13(19-11)12-2-1-3-14(17-12)18-8-6-16-7-9-18/h1-5,16H,6-9H2
• InChIKey: IQZZALDLPVOKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(piperazin-1-yl)pyridin-2-yl]thiophene-2-carbonitrile
• IUPAC Traditional name: 5-[6-(piperazin-1-yl)pyridin-2-yl]thiophene-2-carbonitrile
• Synonyms: 5-(6-piperazin-1-ylpyridin-2-yl)thiophene-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24179685
• LogD (pH = 7.4): 1.3251644
• Log P: 2.7209058
• Molar Refractivity: 76.5584 cm^3
• Polarizability: 30.199581 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -1.83
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 2