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

• ChemBase ID: 862815
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCC1OCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCC1CCCCO1
• InChI: InChI=1S/C19H26N4O4/c1-24-16-10-13(11-17(25-2)18(16)26-3)15-12-21-23-19(22-15)20-8-7-14-6-4-5-9-27-14/h10-12,14H,4-9H2,1-3H3,(H,20,22,23)
• InChIKey: BGHYFFHTDQECNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817303
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7045944
• LogD (pH = 7.4): 1.7047074
• Log P: 1.7047089
• Molar Refractivity: 104.6003 cm^3
• Polarizability: 40.16577 Å^3
• Polar Surface Area: 87.62 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: 2.64
• LOG S: -4.22
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 5