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

• ChemBase ID: 319902
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nncc(n1)c1cc2c(o1)cccc2)CC
• InChI: InChI=1S/C17H21N5O/c1-3-22(4-2)10-9-18-17-20-14(12-19-21-17)16-11-13-7-5-6-8-15(13)23-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,20,21)
• InChIKey: OMZWUFGGZSOATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-[2-(diethylamino)ethyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-[2-(diethylamino)ethyl]-1,2,4-triazin-3-amine
• Synonyms: N'-[5-(1-benzofuran-2-yl)-1,2,4-triazin-3-yl]-N,N-diethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1780097
• LogD (pH = 7.4): 0.3706434
• Log P: 2.0659902
• Molar Refractivity: 93.7245 cm^3
• Polarizability: 36.75869 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.97
• LOG S: -3.16
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4