6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 853522
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H22N4O4/c1-2-14-12-22(18(26)15-10-16(24)21-19(27)20-15)9-8-17(25)23(14)11-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H2,20,21,24,27)
• InChIKey: DAQKBGQPIDKZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepane-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25998712
• LogD (pH = 7.4): 0.24394861
• Log P: 0.26019618
• Molar Refractivity: 98.8762 cm^3
• Polarizability: 37.460087 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.26
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 4