4-{4-[(4-methylphenyl)methyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 670976
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O2S/c1-17-3-5-18(6-4-17)14-28-15-25-23-22(24(28)30)20-8-7-19(13-21(20)31-23)27-10-2-9-26(16-29)11-12-27/h3-6,15-16,19H,2,7-14H2,1H3
• InChIKey: ZRKCPQQDOWEMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-methylphenyl)methyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-{4-[(4-methylphenyl)methyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-[3-(4-methylbenzyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6688854
• LogD (pH = 7.4): 2.4317746
• Log P: 3.1247468
• Molar Refractivity: 125.1848 cm^3
• Polarizability: 46.396187 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.81
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3