4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one

• ChemBase ID: 460093
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(N2CC(N(C(=O)CC2)Cc2ccccc2)CC)nc(ncc1CC)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1nc(C)ncc1CC
• InChI: InChI=1S/C21H28N4O/c1-4-18-13-22-16(3)23-21(18)24-12-11-20(26)25(19(5-2)15-24)14-17-9-7-6-8-10-17/h6-10,13,19H,4-5,11-12,14-15H2,1-3H3
• InChIKey: VQTILBJJXIHOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5047839
• LogD (pH = 7.4): 4.134562
• Log P: 4.1537876
• Molar Refractivity: 105.717 cm^3
• Polarizability: 39.84993 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -4.47
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5