4-(pyridin-4-ylmethyl)-11-({[2-(trifluoromethoxy)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 836729
• Molecular Formular: C24H21F3N4O2S
• Molecular Mass: 486.5093496
• Monoisotopic Mass: 486.13373159
• SMILES: c12c(ncn(c1=O)Cc1ccncc1)sc1c2CCC(C1)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCc1ccccc1OC(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C24H21F3N4O2S/c25-24(26,27)33-19-4-2-1-3-16(19)12-29-17-5-6-18-20(11-17)34-22-21(18)23(32)31(14-30-22)13-15-7-9-28-10-8-15/h1-4,7-10,14,17,29H,5-6,11-13H2
• InChIKey: SHHMGKZJNANQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-ylmethyl)-11-({[2-(trifluoromethoxy)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(pyridin-4-ylmethyl)-11-({[2-(trifluoromethoxy)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(4-pyridinylmethyl)-7-{[2-(trifluoromethoxy)benzyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8952286
• LogD (pH = 7.4): 3.4077985
• Log P: 5.080915
• Molar Refractivity: 119.6787 cm^3
• Polarizability: 45.427597 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -5.95
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6