4-(2-methoxyethyl)-11-({[3-(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: 779078
• Molecular Formular: C21H22F3N3O3S
• Molecular Mass: 453.4778896
• Monoisotopic Mass: 453.13339724
• SMILES: c12c(ncn(c2=O)CCOC)sc2c1CCC(C2)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: COCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C21H22F3N3O3S/c1-29-8-7-27-12-26-19-18(20(27)28)16-6-5-14(10-17(16)31-19)25-11-13-3-2-4-15(9-13)30-21(22,23)24/h2-4,9,12,14,25H,5-8,10-11H2,1H3
• InChIKey: KXNJLGJGTUCMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethyl)-11-({[3-(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-(2-methoxyethyl)-11-({[3-(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-(2-methoxyethyl)-7-{[3-(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): 1.3583889
• LogD (pH = 7.4): 2.4754534
• Log P: 4.5271387
• Molar Refractivity: 108.2665 cm^3
• Polarizability: 41.202335 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -4.88
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6