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

• ChemBase ID: 691408
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: n1c(n(nc1c1cc(N)cnc1)C)N1CCOCC1
• Canonical SMILES: Nc1cncc(c1)c1nn(c(n1)N1CCOCC1)C
• InChI: InChI=1S/C12H16N6O/c1-17-12(18-2-4-19-5-3-18)15-11(16-17)9-6-10(13)8-14-7-9/h6-8H,2-5,13H2,1H3
• InChIKey: CAIFQBIVVSUDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5917352
• LogD (pH = 7.4): 0.6113888
• Log P: 0.6116465
• Molar Refractivity: 95.0665 cm^3
• Polarizability: 27.0163 Å^3
• Polar Surface Area: 82.09 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: -0.67
• LOG S: -1.84
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 2