N-(2-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)acetamide

• ChemBase ID: 632079
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCCNC(=O)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCCNC(=O)C
• InChI: InChI=1S/C14H17N5O2/c1-10(20)15-6-7-16-14-18-13(9-17-19-14)11-4-3-5-12(8-11)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,20)(H,16,18,19)
• InChIKey: WFWBRNQHENINMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)acetamide
• Synonyms: N-(2-{[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]amino}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469572
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.11869201
• LogD (pH = 7.4): 0.118795194
• Log P: 0.11879687
• Molar Refractivity: 81.3464 cm^3
• Polarizability: 30.842058 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.2
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 5