2-{[1-(2,6-dimethylphenoxy)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 718025
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N(C(=O)CNC(COc1c(cccc1C)C)C)c1nccnc1
• Canonical SMILES: CC(COc1c(C)cccc1C)NCC(=O)Nc1cnccn1
• InChI: InChI=1S/C17H22N4O2/c1-12-5-4-6-13(2)17(12)23-11-14(3)20-10-16(22)21-15-9-18-7-8-19-15/h4-9,14,20H,10-11H2,1-3H3,(H,19,21,22)
• InChIKey: XQFQPNWCLXJOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,6-dimethylphenoxy)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[1-(2,6-dimethylphenoxy)propan-2-yl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[2-(2,6-dimethylphenoxy)-1-methylethyl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.33829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4792237
• LogD (pH = 7.4): 1.2541335
• Log P: 1.9659868
• Molar Refractivity: 90.1084 cm^3
• Polarizability: 34.2731 Å^3
• Polar Surface Area: 76.14 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: 2.65
• LOG S: -3.75
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7