3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase ID: 499910
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C17H23N5O/c1-14-5-3-4-6-15(14)16-13-18-20-17(19-16)22-9-7-21(8-10-22)11-12-23-2/h3-6,13H,7-12H2,1-2H3
• InChIKey: NTOPSEJYUAIAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• Synonyms: 3-[4-(2-methoxyethyl)-1-piperazinyl]-5-(2-methylphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.45418173
• LogD (pH = 7.4): 1.9713991
• Log P: 2.2034366
• Molar Refractivity: 93.8592 cm^3
• Polarizability: 35.90124 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -1.65
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4