N-methyl-4-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}pyridin-2-amine

• ChemBase ID: 712769
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: n1(c(nc(n1)CCSC)c1cc(ncc1)NC)c1ncccc1
• Canonical SMILES: CSCCc1nc(n(n1)c1ccccn1)c1ccnc(c1)NC
• InChI: InChI=1S/C16H18N6S/c1-17-14-11-12(6-9-18-14)16-20-13(7-10-23-2)21-22(16)15-5-3-4-8-19-15/h3-6,8-9,11H,7,10H2,1-2H3,(H,17,18)
• InChIKey: JYYVLZLHSNNOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-4-{5-[2-(methylsulfanyl)ethyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl}pyridin-2-amine
• Synonyms: N-methyl-4-{3-[2-(methylthio)ethyl]-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0111616
• LogD (pH = 7.4): 3.1988275
• Log P: 3.2018676
• Molar Refractivity: 106.908 cm^3
• Polarizability: 35.813866 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -4.0
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6