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

• ChemBase ID: 503898
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)Nc1nncc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN4O2/c1-4-10(2)14(15(22)23-3)20-16-19-13(9-18-21-16)11-5-7-12(17)8-6-11/h5-10,14H,4H2,1-3H3,(H,19,20,21)/t10-,14-/m0/s1
• InChIKey: YFBSBEWSSJGIEN-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.675131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9220128
• LogD (pH = 7.4): 2.9220126
• Log P: 2.9220128
• Molar Refractivity: 86.6502 cm^3
• Polarizability: 33.065933 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -4.17
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5