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

• ChemBase ID: 687971
• Molecular Formular: C21H24F2N4OS
• Molecular Mass: 418.5032664
• Monoisotopic Mass: 418.16388885
• SMILES: c12c(ncn(c1=O)CCN(C)C)sc1c2CCC(C1)NCc1cc(c(cc1)F)F
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C21H24F2N4OS/c1-26(2)7-8-27-12-25-20-19(21(27)28)15-5-4-14(10-18(15)29-20)24-11-13-3-6-16(22)17(23)9-13/h3,6,9,12,14,24H,4-5,7-8,10-11H2,1-2H3
• InChIKey: YGOUTYSJCFOSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[(3,4-difluorophenyl)methyl]amino}-4-[2-(dimethylamino)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-{[(3,4-difluorophenyl)methyl]amino}-4-[2-(dimethylamino)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-[(3,4-difluorobenzyl)amino]-3-[2-(dimethylamino)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): -2.42116
• LogD (pH = 7.4): 0.622145
• Log P: 3.447051
• Molar Refractivity: 112.6046 cm^3
• Polarizability: 41.374634 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -3.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5