4-[2-(3-methoxyphenyl)ethyl]-11-[(2-phenylethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 562566
• Molecular Formular: C27H29N3O2S
• Molecular Mass: 459.60306
• Monoisotopic Mass: 459.19804818
• SMILES: c12c(ncn(c1=O)CCc1cc(OC)ccc1)sc1c2CCC(C1)NCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1ccccc1
• InChI: InChI=1S/C27H29N3O2S/c1-32-22-9-5-8-20(16-22)13-15-30-18-29-26-25(27(30)31)23-11-10-21(17-24(23)33-26)28-14-12-19-6-3-2-4-7-19/h2-9,16,18,21,28H,10-15,17H2,1H3
• InChIKey: CJZVFBAGBIHHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-methoxyphenyl)ethyl]-11-[(2-phenylethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(3-methoxyphenyl)ethyl]-11-[(2-phenylethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-7-[(2-phenylethyl)amino]-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): 2.0649316
• LogD (pH = 7.4): 2.72102
• Log P: 5.287127
• Molar Refractivity: 134.7385 cm^3
• Polarizability: 50.651485 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -6.19
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7