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

• ChemBase ID: 754348
• Molecular Formular: C23H22F2N4OS2
• Molecular Mass: 472.5737864
• Monoisotopic Mass: 472.12030978
• SMILES: c12c(ncn(c1=O)C(c1nc(sc1)C)C)sc1c2CCC(C1)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C(c1csc(n1)C)C
• InChI: InChI=1S/C23H22F2N4OS2/c1-12(19-10-31-13(2)28-19)29-11-27-22-21(23(29)30)17-6-5-16(8-20(17)32-22)26-9-14-3-4-15(24)7-18(14)25/h3-4,7,10-12,16,26H,5-6,8-9H2,1-2H3
• InChIKey: ZHIJBSHSMYNHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[(2,4-difluorophenyl)methyl]amino}-4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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): 1.5845529
• LogD (pH = 7.4): 3.1259634
• Log P: 4.5849733
• Molar Refractivity: 122.8189 cm^3
• Polarizability: 45.351936 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: 2.91
• LOG S: -6.33
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5