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

• ChemBase ID: 404203
• Molecular Formular: C27H24F2N4OS
• Molecular Mass: 490.5674664
• Monoisotopic Mass: 490.16388885
• SMILES: c12c(ncn(c1=O)CCc1c[nH]c3c1cccc3)sc1c2CCC(C1)NCc1c(c(F)ccc1)F
• Canonical SMILES: Fc1c(cccc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H24F2N4OS/c28-21-6-3-4-17(25(21)29)14-30-18-8-9-20-23(12-18)35-26-24(20)27(34)33(15-32-26)11-10-16-13-31-22-7-2-1-5-19(16)22/h1-7,13,15,18,30-31H,8-12,14H2
• InChIKey: HUWOEWLDNSQYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.155176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5692675
• LogD (pH = 7.4): 4.126395
• Log P: 5.5403028
• Molar Refractivity: 135.0396 cm^3
• Polarizability: 50.881332 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.51
• LOG S: -7.8
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6