6-ethyl-3-[2-(piperazin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 741290
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: c12c(ncn(c1=O)CCN1CCNCC1)sc(c2)CC
• Canonical SMILES: CCc1cc2c(s1)ncn(c2=O)CCN1CCNCC1
• InChI: InChI=1S/C14H20N4OS/c1-2-11-9-12-13(20-11)16-10-18(14(12)19)8-7-17-5-3-15-4-6-17/h9-10,15H,2-8H2,1H3
• InChIKey: PBJJLCCOISGRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-[2-(piperazin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3-[2-(piperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-ethyl-3-(2-piperazin-1-ylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6552478
• LogD (pH = 7.4): -0.34041226
• Log P: 1.4680014
• Molar Refractivity: 82.4166 cm^3
• Polarizability: 30.653059 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.27
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4