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

• ChemBase ID: 644506
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1nncc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C20H20N4O4/c1-26-16-5-4-6-17(27-2)18(16)15-12-22-24-20(23-15)21-11-13-7-9-14(10-8-13)19(25)28-3/h4-10,12H,11H2,1-3H3,(H,21,23,24)
• InChIKey: IUWZCEPZJUDOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.763464
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6672
• LogD (pH = 7.4): 2.667211
• Log P: 2.667213
• Molar Refractivity: 107.0539 cm^3
• Polarizability: 40.645092 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.37
• LOG S: -4.85
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 5