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

• ChemBase ID: 530630
• Molecular Formular: C26H26FN5OS
• Molecular Mass: 475.5809432
• Monoisotopic Mass: 475.1842097
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(N2CCN(c3ncccc3)CC2)C1
• Canonical SMILES: Fc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H26FN5OS/c27-19-5-3-4-18(14-19)16-32-17-29-25-24(26(32)33)21-8-7-20(15-22(21)34-25)30-10-12-31(13-11-30)23-6-1-2-9-28-23/h1-6,9,14,17,20H,7-8,10-13,15-16H2
• InChIKey: ULYKUDGECOPSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazin-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-[(3-fluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(3-fluorobenzyl)-7-[4-(2-pyridinyl)-1-piperazinyl]-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): 2.36126
• LogD (pH = 7.4): 4.2559915
• Log P: 4.783777
• Molar Refractivity: 134.369 cm^3
• Polarizability: 49.241726 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.32
• LOG S: -5.85
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4