4-[4-(cyclohexylmethyl)-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: 680639
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: c12c(ncn(c1=O)CC1CCCCC1)sc1c2CCC(C1)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CC1CCCCC1
• InChI: InChI=1S/C23H32N4O2S/c28-16-25-9-4-10-26(12-11-25)18-7-8-19-20(13-18)30-22-21(19)23(29)27(15-24-22)14-17-5-2-1-3-6-17/h15-18H,1-14H2
• InChIKey: YSSUDJJNWTXJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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): 0.5441347
• LogD (pH = 7.4): 2.30724
• Log P: 3.0011356
• Molar Refractivity: 121.276 cm^3
• Polarizability: 45.373253 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: 2.47
• LOG S: -2.48
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3