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

• ChemBase ID: 750569
• Molecular Formular: C23H20F2N4OS
• Molecular Mass: 438.4929064
• Monoisotopic Mass: 438.13258872
• SMILES: c12c(ncn(c1=O)Cc1ccncc1)sc1c2CCC(C1)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccncc1
• InChI: InChI=1S/C23H20F2N4OS/c24-16-2-1-15(19(25)9-16)11-27-17-3-4-18-20(10-17)31-22-21(18)23(30)29(13-28-22)12-14-5-7-26-8-6-14/h1-2,5-9,13,17,27H,3-4,10-12H2
• InChIKey: WCEJHJFTYKXLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8331855
• LogD (pH = 7.4): 2.4740562
• Log P: 3.9352071
• Molar Refractivity: 117.0412 cm^3
• Polarizability: 43.014412 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -5.27
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5