methyl 4-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}butanoate

• ChemBase ID: 434228
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nncc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C16H20N4O4/c1-22-12-6-4-7-13(23-2)15(12)11-10-18-20-16(19-11)17-9-5-8-14(21)24-3/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,19,20)
• InChIKey: IZHOUPCZRAOFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}butanoate
• IUPAC Traditional name: methyl 4-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}butanoate
• Synonyms: methyl 4-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80412
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0887995
• LogD (pH = 7.4): 1.0888138
• Log P: 1.0888141
• Molar Refractivity: 90.7241 cm^3
• Polarizability: 34.78154 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.46
• LOG S: -3.68
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 6