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

• ChemBase ID: 321805
• Molecular Formular: C27H22F2N4OS
• Molecular Mass: 488.5515864
• Monoisotopic Mass: 488.14823878
• SMILES: c12c(ncn(c1=O)Cc1cc3c(nc1)cccc3)sc1c2CCC(C1)NCc1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cnc2c(c1)cccc2)F
• InChI: InChI=1S/C27H22F2N4OS/c28-21-5-3-6-22(29)20(21)13-30-18-8-9-19-24(11-18)35-26-25(19)27(34)33(15-32-26)14-16-10-17-4-1-2-7-23(17)31-12-16/h1-7,10,12,15,18,30H,8-9,11,13-14H2
• InChIKey: VYVXJGZUTOWIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[(2,6-difluorophenyl)methyl]amino}-4-(quinolin-3-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-{[(2,6-difluorophenyl)methyl]amino}-4-(quinolin-3-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-[(2,6-difluorobenzyl)amino]-3-(3-quinolinylmethyl)-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): 2.5308952
• LogD (pH = 7.4): 4.2410765
• Log P: 5.3105345
• Molar Refractivity: 133.1194 cm^3
• Polarizability: 50.45214 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -6.57
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5