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

• ChemBase ID: 747088
• Molecular Formular: C23H27N3OS
• Molecular Mass: 393.54498
• Monoisotopic Mass: 393.1874835
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCC(C)C
• Canonical SMILES: CC(CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H27N3OS/c1-14(2)12-24-17-7-8-19-20(11-17)28-22-21(19)23(27)26(13-25-22)18-9-15-5-3-4-6-16(15)10-18/h3-6,13-14,17-18,24H,7-12H2,1-2H3
• InChIKey: XZASIJRVBKYRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-2-yl)-11-[(2-methylpropyl)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-methylpropyl)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-(isobutylamino)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5470012
• LogD (pH = 7.4): 2.081139
• Log P: 4.7756224
• Molar Refractivity: 115.6317 cm^3
• Polarizability: 43.40927 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -5.72
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3