5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]pyridin-2-amine

• ChemBase ID: 380837
• Molecular Formular: C13H12N6
• Molecular Mass: 252.27458
• Monoisotopic Mass: 252.11234441
• SMILES: n1(c2ncc(cc2C)c2cnc(N)cc2)cnnc1
• Canonical SMILES: Nc1ccc(cn1)c1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C13H12N6/c1-9-4-11(10-2-3-12(14)15-5-10)6-16-13(9)19-7-17-18-8-19/h2-8H,1H3,(H2,14,15)
• InChIKey: VSTZPUZPJZFSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]pyridin-2-amine
• IUPAC Traditional name: 5-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]pyridin-2-amine
• Synonyms: 5'-methyl-6'-(4H-1,2,4-triazol-4-yl)-3,3'-bipyridin-6-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08832615
• LogD (pH = 7.4): 0.8308297
• Log P: 0.8612496
• Molar Refractivity: 85.4136 cm^3
• Polarizability: 27.913498 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -1.83
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 2