methyl 2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 492521
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(nc(c2c(C)cccc2)cnn1)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)Nc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C16H20N4O2S/c1-11-6-4-5-7-12(11)14-10-17-20-16(19-14)18-13(8-9-23-3)15(21)22-2/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: KZTWIMSHHGBBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6120965
• LogD (pH = 7.4): 2.6120965
• Log P: 2.6120968
• Molar Refractivity: 94.9671 cm^3
• Polarizability: 36.38027 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.56
• LOG S: -4.88
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6