2-{4-[2-(thiophen-3-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 636653
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: c1(N2CCN(CC2)CCc2cscc2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)CCc1cscc1
• InChI: InChI=1S/C14H18N4S/c1-4-15-14(16-5-1)18-9-7-17(8-10-18)6-2-13-3-11-19-12-13/h1,3-5,11-12H,2,6-10H2
• InChIKey: YJSXLYVNJRHCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(thiophen-3-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[2-(thiophen-3-yl)ethyl]piperazin-1-yl}pyrimidine
• Synonyms: 2-{4-[2-(3-thienyl)ethyl]-1-piperazinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.514932
• LogD (pH = 7.4): 2.139902
• Log P: 2.4772613
• Molar Refractivity: 79.6204 cm^3
• Polarizability: 29.68574 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.39
• LOG S: -2.62
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4