4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 374741
• Molecular Formular: C12H17N7
• Molecular Mass: 259.31028
• Monoisotopic Mass: 259.15454358
• SMILES: n1cnn(c1)CCN1CCN(c2ncncc2)CC1
• Canonical SMILES: n1ccc(nc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C12H17N7/c1-2-13-9-15-12(1)18-6-3-17(4-7-18)5-8-19-11-14-10-16-19/h1-2,9-11H,3-8H2
• InChIKey: CXARMWFHMWIZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine
• Synonyms: 4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5658104
• LogD (pH = 7.4): -0.041066073
• Log P: 0.14241771
• Molar Refractivity: 85.681 cm^3
• Polarizability: 26.981 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.72
• LOG S: -0.66
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4