N-(1,4-dioxan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 596028
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(nncc1c1c(C)cccc1)NCC1OCCOC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCC1COCCO1
• InChI: InChI=1S/C15H18N4O2/c1-11-4-2-3-5-13(11)14-9-17-19-15(18-14)16-8-12-10-20-6-7-21-12/h2-5,9,12H,6-8,10H2,1H3,(H,16,18,19)
• InChIKey: LMOSNJKUXLUKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.781661
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5621917
• LogD (pH = 7.4): 1.5623145
• Log P: 1.5623178
• Molar Refractivity: 82.319 cm^3
• Polarizability: 31.373682 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -2.89
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4