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

• ChemBase ID: 551863
• Molecular Formular: C12H17N7
• Molecular Mass: 259.31028
• Monoisotopic Mass: 259.15454358
• SMILES: c1(N2CCN(CC2)CCn2cnnc2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)CCn1cnnc1
• InChI: InChI=1S/C12H17N7/c1-2-13-12(14-3-1)19-8-6-17(7-9-19)4-5-18-10-15-16-11-18/h1-3,10-11H,4-9H2
• InChIKey: UQQYBPDHBNQGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.076617
• LogD (pH = 7.4): -0.58410513
• Log P: -0.36983982
• Molar Refractivity: 75.3037 cm^3
• Polarizability: 26.99383 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: -1.76
• LOG S: 0.11
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4