4-benzyl-3-ethyl-1-(4-methylpyrimidine-5-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 820804
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1c(ncnc1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cncnc1C
• InChI: InChI=1S/C20H24N4O2/c1-3-17-13-23(20(26)18-11-21-14-22-15(18)2)10-9-19(25)24(17)12-16-7-5-4-6-8-16/h4-8,11,14,17H,3,9-10,12-13H2,1-2H3
• InChIKey: WXKCJXMBRXXUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3265269
• LogD (pH = 7.4): 1.3265489
• Log P: 1.3265492
• Molar Refractivity: 100.1716 cm^3
• Polarizability: 37.947575 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -2.55
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4