5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 710146
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-2-16-13-22(12-15-10-20-19(26)21-18(15)25)9-8-17(24)23(16)11-14-6-4-3-5-7-14/h3-7,10,16H,2,8-9,11-13H2,1H3,(H2,20,21,25,26)
• InChIKey: NSEHRMUFRBXLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.680339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4972508
• LogD (pH = 7.4): 0.23888278
• Log P: 0.70260245
• Molar Refractivity: 97.8139 cm^3
• Polarizability: 37.733856 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.56
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5