1-ethoxy-3-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol

• ChemBase ID: 435419
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1c(nncc1c1cc2c(cc1)cccc2)NCC(O)COCC
• Canonical SMILES: CCOCC(CNc1nncc(n1)c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C18H20N4O2/c1-2-24-12-16(23)10-19-18-21-17(11-20-22-18)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,11,16,23H,2,10,12H2,1H3,(H,19,21,22)
• InChIKey: ARHCHZADFQIFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-ethoxy-3-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}propan-2-ol
• Synonyms: 1-ethoxy-3-{[5-(2-naphthyl)-1,2,4-triazin-3-yl]amino}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.773715
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9234633
• LogD (pH = 7.4): 1.9235764
• Log P: 1.9235796
• Molar Refractivity: 95.6944 cm^3
• Polarizability: 37.80181 Å^3
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -4.19
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 5