2-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 705630
• Molecular Formular: C14H16N8
• Molecular Mass: 296.33044
• Monoisotopic Mass: 296.14979255
• SMILES: c1(nnn(c1)C1CN(c2ncccn2)CCC1)c1ncc[nH]1
• Canonical SMILES: C1CN(CC(C1)n1nnc(c1)c1ncc[nH]1)c1ncccn1
• InChI: InChI=1S/C14H16N8/c1-3-11(9-21(8-1)14-17-4-2-5-18-14)22-10-12(19-20-22)13-15-6-7-16-13/h2,4-7,10-11H,1,3,8-9H2,(H,15,16)
• InChIKey: SFOJCVYKYPEWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{3-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963671
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3502444
• LogD (pH = 7.4): 1.4415507
• Log P: 1.4429855
• Molar Refractivity: 103.3419 cm^3
• Polarizability: 30.71751 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -1.93
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 3