2-(2,5-dioxoimidazolidin-1-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide

• ChemBase ID: 729955
• Molecular Formular: C14H16N6O3
• Molecular Mass: 316.31524
• Monoisotopic Mass: 316.1283884
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1nc2n(c1)cccn2)NC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H16N6O3/c1-2-9(10-7-19-5-3-4-15-13(19)18-10)17-11(21)8-20-12(22)6-16-14(20)23/h3-5,7,9H,2,6,8H2,1H3,(H,16,23)(H,17,21)
• InChIKey: NAXYXGMWYLQLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -1.46
• LOG S: -1.57
• Polar Surface Area: 108.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.833948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.601556
• LogD (pH = 7.4): -1.6005752
• Log P: -1.600547
• Molar Refractivity: 80.5862 cm^3
• Polarizability: 30.164856 Å^3
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 5