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

• ChemBase ID: 455876
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1c(nncc1c1cc2c(cc1)cccc2)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H18N4O2/c1-24-17(23)7-4-10-19-18-21-16(12-20-22-18)15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,19,21,22)
• InChIKey: FSHQKAPWDDNSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.88557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3935087
• LogD (pH = 7.4): 2.3936317
• Log P: 2.3936334
• Molar Refractivity: 94.2479 cm^3
• Polarizability: 37.251373 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: 3.62
• LOG S: -4.62
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6