methyl (2S)-2-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}-3-methylbutanoate

• ChemBase ID: 489443
• Molecular Formular: C15H17FN4O2
• Molecular Mass: 304.3194832
• Monoisotopic Mass: 304.13355402
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)Nc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C15H17FN4O2/c1-9(2)13(14(21)22-3)19-15-18-12(8-17-20-15)10-6-4-5-7-11(10)16/h4-9,13H,1-3H3,(H,18,19,20)/t13-/m0/s1
• InChIKey: QLIOELDXOMKTMD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}-3-methylbutanoate
• Synonyms: methyl N-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4774442
• LogD (pH = 7.4): 2.477444
• Log P: 2.4774442
• Molar Refractivity: 82.0492 cm^3
• Polarizability: 31.238415 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -3.63
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4