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

• ChemBase ID: 729518
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: c1(nnn(c1)CCN1CCOCC1)c1cncnc1
• Canonical SMILES: O1CCN(CC1)CCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C12H16N6O/c1(17-3-5-19-6-4-17)2-18-9-12(15-16-18)11-7-13-10-14-8-11/h7-10H,1-6H2
• InChIKey: WIGCKEUHAJZUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.484881
• LogD (pH = 7.4): -0.18967253
• Log P: -0.070060566
• Molar Refractivity: 81.8405 cm^3
• Polarizability: 27.894407 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.22
• LOG S: -0.36
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4