2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 448496
• Molecular Formular: C15H19N9
• Molecular Mass: 325.37166
• Monoisotopic Mass: 325.17634165
• SMILES: c1(n(c(nn1)C1CCN(c2ncccn2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1cncn1
• InChI: InChI=1S/C15H19N9/c1-22-13(9-24-11-16-10-19-24)20-21-14(22)12-3-7-23(8-4-12)15-17-5-2-6-18-15/h2,5-6,10-12H,3-4,7-9H2,1H3
• InChIKey: NEBBNMVZKGFZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.09012706
• LogD (pH = 7.4): -0.08697368
• Log P: -0.08693339
• Molar Refractivity: 103.4186 cm^3
• Polarizability: 32.708122 Å^3
• Polar Surface Area: 90.44 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: 0.05
• LOG S: -2.92
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 4