5,5-dimethyl-1-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 537374
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C18H25N5O3/c1-18(2)16(25)20-17(26)23(18)13-15(24)22-9-5-8-21(10-11-22)12-14-6-3-4-7-19-14/h3-4,6-7H,5,8-13H2,1-2H3,(H,20,25,26)
• InChIKey: YXHNBGUGEQMFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5,5-dimethyl-1-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 5,5-dimethyl-1-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.14475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7981886
• LogD (pH = 7.4): -0.68468153
• Log P: -0.61126953
• Molar Refractivity: 95.6992 cm^3
• Polarizability: 37.104534 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -1.66
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4