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

• ChemBase ID: 461035
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)Nc1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C16H19FN4O2/c1-4-10(2)14(15(22)23-3)20-16-19-13(9-18-21-16)11-7-5-6-8-12(11)17/h5-10,14H,4H2,1-3H3,(H,19,20,21)/t10-,14-/m0/s1
• InChIKey: IHQSWXDSDUPHAP-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.6502 cm^3
• Polarizability: 33.07408 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.622019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9220128
• LogD (pH = 7.4): 2.9220126
• Log P: 2.9220128

供应商提供(Chembridge)

• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -4.29