1-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase ID: 737855
• Molecular Formular: C11H13N7O
• Molecular Mass: 259.26722
• Monoisotopic Mass: 259.11815807
• SMILES: c1(nnn(c1)CCN1C(=O)NCC1)c1cncnc1
• Canonical SMILES: O=C1NCCN1CCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C11H13N7O/c19-11-14-1-2-17(11)3-4-18-7-10(15-16-18)9-5-12-8-13-6-9/h5-8H,1-4H2,(H,14,19)
• InChIKey: HLBWYMDUFLTASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl}imidazolidin-2-one
• Synonyms: 1-[2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)ethyl]imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9060659
• LogD (pH = 7.4): -0.9060606
• Log P: -0.9060602
• Molar Refractivity: 78.6416 cm^3
• Polarizability: 26.285406 Å^3
• Polar Surface Area: 88.83 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: -1.31
• LOG S: -1.28
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4