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

• ChemBase ID: 420793
• Molecular Formular: C21H23F2N3O2S
• Molecular Mass: 419.4880264
• Monoisotopic Mass: 419.14790443
• SMILES: c12c(ncn(c2=O)CCCOC)sc2c1CCC(C2)NCc1c(ccc(c1)F)F
• Canonical SMILES: COCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cc(F)ccc1F
• InChI: InChI=1S/C21H23F2N3O2S/c1-28-8-2-7-26-12-25-20-19(21(26)27)16-5-4-15(10-18(16)29-20)24-11-13-9-14(22)3-6-17(13)23/h3,6,9,12,15,24H,2,4-5,7-8,10-11H2,1H3
• InChIKey: BAFSZUABCIFNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[(2,5-difluorophenyl)methyl]amino}-4-(3-methoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-{[(2,5-difluorophenyl)methyl]amino}-4-(3-methoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-[(2,5-difluorobenzyl)amino]-3-(3-methoxypropyl)-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): 0.4781872
• LogD (pH = 7.4): 2.0431893
• Log P: 3.4413908
• Molar Refractivity: 110.4944 cm^3
• Polarizability: 40.584576 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.82
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6