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

• ChemBase ID: 333362
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)CCN(c2ncncc2CCC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCCc1cncnc1N1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-3-8-18-13-22-16-23-21(18)24-12-11-20(26)25(19(4-2)15-24)14-17-9-6-5-7-10-17/h5-7,9-10,13,16,19H,3-4,8,11-12,14-15H2,1-2H3
• InChIKey: VNHCEEXRJBUMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(5-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(5-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(5-propyl-4-pyrimidinyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8680003
• LogD (pH = 7.4): 4.000246
• Log P: 4.002247
• Molar Refractivity: 105.6936 cm^3
• Polarizability: 39.92741 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -4.68
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6