5-(2,4-dimethoxyphenyl)-N-[2-(oxan-2-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 541106
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCCC1OCCCC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCCC1CCCCO1
• InChI: InChI=1S/C18H24N4O3/c1-23-14-6-7-15(17(11-14)24-2)16-12-20-22-18(21-16)19-9-8-13-5-3-4-10-25-13/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,19,21,22)
• InChIKey: GOEFLYYGNKNCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-N-[2-(oxan-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-N-[2-(oxan-2-yl)ethyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,4-dimethoxyphenyl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787353
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8623236
• LogD (pH = 7.4): 1.8623793
• Log P: 1.8623803
• Molar Refractivity: 98.1371 cm^3
• Polarizability: 37.639805 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.71
• LOG S: -3.9
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 5