11-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 661281
• Molecular Formular: C26H34N4O2S
• Molecular Mass: 466.63876
• Monoisotopic Mass: 466.24024735
• SMILES: c12c(ncn(c1=O)CC(C)C)sc1c2CCC(N2CCN(c3c(OCC)cccc3)CC2)C1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CC(C)C
• InChI: InChI=1S/C26H34N4O2S/c1-4-32-22-8-6-5-7-21(22)29-13-11-28(12-14-29)19-9-10-20-23(15-19)33-25-24(20)26(31)30(17-27-25)16-18(2)3/h5-8,17-19H,4,9-16H2,1-3H3
• InChIKey: PTSCCPLHQQYPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6936674
• LogD (pH = 7.4): 4.427504
• Log P: 4.9832573
• Molar Refractivity: 136.3394 cm^3
• Polarizability: 50.759438 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.98
• LOG S: -5.47
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3