2-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 679010
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: N1(C(CNCC(=O)Nc2nccnc2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNCC(=O)Nc1cnccn1
• InChI: InChI=1S/C13H21N5O/c1-2-18-7-3-4-11(18)8-15-10-13(19)17-12-9-14-5-6-16-12/h5-6,9,11,15H,2-4,7-8,10H2,1H3,(H,16,17,19)
• InChIKey: JKTWOSASHWWIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.339839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.400958
• LogD (pH = 7.4): -1.6893831
• Log P: -0.28046358
• Molar Refractivity: 75.0339 cm^3
• Polarizability: 28.63784 Å^3
• Polar Surface Area: 70.15 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: 0.9
• LOG S: -1.89
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6