11-{[(2-fluorophenyl)methyl]amino}-4-[3-(propan-2-yloxy)propyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 849149
• Molecular Formular: C23H28FN3O2S
• Molecular Mass: 429.5507232
• Monoisotopic Mass: 429.18862637
• SMILES: c12c(ncn(c2=O)CCCOC(C)C)sc2c1CCC(C2)NCc1c(F)cccc1
• Canonical SMILES: CC(OCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1F)C
• InChI: InChI=1S/C23H28FN3O2S/c1-15(2)29-11-5-10-27-14-26-22-21(23(27)28)18-9-8-17(12-20(18)30-22)25-13-16-6-3-4-7-19(16)24/h3-4,6-7,14-15,17,25H,5,8-13H2,1-2H3
• InChIKey: MZKSIVSAMDNBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[(2-fluorophenyl)methyl]amino}-4-[3-(propan-2-yloxy)propyl]-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-fluorophenyl)methyl]amino}-4-(3-isopropoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-[(2-fluorobenzyl)amino]-3-(3-isopropoxypropyl)-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): 1.0168654
• LogD (pH = 7.4): 2.460881
• Log P: 4.0720716
• Molar Refractivity: 119.4454 cm^3
• Polarizability: 44.5172 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.53
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7