2-{[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 565715
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n1(cncc1)CC(NCC(=O)Nc1nccnc1)C(C)C
• Canonical SMILES: O=C(Nc1cnccn1)CNC(C(C)C)Cn1cncc1
• InChI: InChI=1S/C14H20N6O/c1-11(2)12(9-20-6-5-16-10-20)18-8-14(21)19-13-7-15-3-4-17-13/h3-7,10-12,18H,8-9H2,1-2H3,(H,17,19,21)
• InChIKey: AUAHNSXDMNYXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[1-(imidazol-1-yl)-3-methylbutan-2-yl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.34184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2240198
• LogD (pH = 7.4): -1.2995752
• Log P: 0.08951657
• Molar Refractivity: 80.4099 cm^3
• Polarizability: 30.494978 Å^3
• Polar Surface Area: 84.73 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: 0.53
• LOG S: -1.76
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7