4-[2-(2-chlorophenyl)ethyl]-11-(4-propylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 565922
• Molecular Formular: C25H31ClN4OS
• Molecular Mass: 471.05784
• Monoisotopic Mass: 470.19071031
• SMILES: c12c(ncn(c2=O)CCc2c(Cl)cccc2)sc2c1CCC(N1CCN(CC1)CCC)C2
• Canonical SMILES: CCCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C25H31ClN4OS/c1-2-10-28-12-14-29(15-13-28)19-7-8-20-22(16-19)32-24-23(20)25(31)30(17-27-24)11-9-18-5-3-4-6-21(18)26/h3-6,17,19H,2,7-16H2,1H3
• InChIKey: QGYWJOOVZUQHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chlorophenyl)ethyl]-11-(4-propylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(2-chlorophenyl)ethyl]-11-(4-propylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(2-chlorophenyl)ethyl]-7-(4-propyl-1-piperazinyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1435995
• LogD (pH = 7.4): 3.8603208
• Log P: 5.1452065
• Molar Refractivity: 134.3299 cm^3
• Polarizability: 50.492813 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -4.25
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4