3-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 584167
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H21N5O3/c1-12-9-13(3-4-17-12)19-5-2-6-20(8-7-19)15(23)11-21-14(22)10-18-16(21)24/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,24)
• InChIKey: HGUDDPWKPYRZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.033011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.844191
• LogD (pH = 7.4): -2.649258
• Log P: -1.3962543
• Molar Refractivity: 87.4916 cm^3
• Polarizability: 32.995094 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.51
• LOG S: -2.49
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 3