2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 457917
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: n1[nH]cc(c1)CCN(CC(=O)Nc1nccnc1)C
• Canonical SMILES: CN(CC(=O)Nc1cnccn1)CCc1c[nH]nc1
• InChI: InChI=1S/C12H16N6O/c1-18(5-2-10-6-15-16-7-10)9-12(19)17-11-8-13-3-4-14-11/h3-4,6-8H,2,5,9H2,1H3,(H,15,16)(H,14,17,19)
• InChIKey: PCPGRVIDFAJEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.899392
• LogD (pH = 7.4): -0.55773073
• Log P: -0.42111433
• Molar Refractivity: 73.4047 cm^3
• Polarizability: 26.819738 Å^3
• Polar Surface Area: 86.8 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: -0.17
• LOG S: -2.26
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6