5-{3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase ID: 478148
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O3/c23-15(5-4-14-16(24)20-17(25)19-14)22-8-2-7-21(9-10-22)12-13-3-1-6-18-11-13/h1,3,6,11,14H,2,4-5,7-10,12H2,(H2,19,20,24,25)
• InChIKey: MANHKZLBOFSOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-oxo-3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-oxo-3-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]propyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.641142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1258237
• LogD (pH = 7.4): -1.5107986
• Log P: -1.1803174
• Molar Refractivity: 91.3172 cm^3
• Polarizability: 35.27064 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.36
• LOG S: -0.57
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5