4-(2,3-dihydro-1H-inden-2-yl)-11-{[2-(propan-2-yloxy)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 508496
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCCOC(C)C
• Canonical SMILES: CC(OCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H29N3O2S/c1-15(2)29-10-9-25-18-7-8-20-21(13-18)30-23-22(20)24(28)27(14-26-23)19-11-16-5-3-4-6-17(16)12-19/h3-6,14-15,18-19,25H,7-13H2,1-2H3
• InChIKey: OSYCSXOMEAOLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-2-yl)-11-{[2-(propan-2-yloxy)ethyl]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-dihydro-1H-inden-2-yl)-11-[(2-isopropoxyethyl)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-dihydro-1H-inden-2-yl)-7-[(2-isopropoxyethyl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.3728073
• Log P: 4.2577267
• Molar Refractivity: 122.0984 cm^3
• Polarizability: 45.946503 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1217653

供应商提供(Chembridge)

• Log P: 3.15
• LOG S: -5.77
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1