2-{[(3S)-2-oxoazepan-3-yl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 339239
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: C1(=O)NCCCC[C@@H]1NCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C12H17N5O2/c18-11(17-10-7-13-5-6-14-10)8-16-9-3-1-2-4-15-12(9)19/h5-7,9,16H,1-4,8H2,(H,15,19)(H,14,17,18)/t9-/m0/s1
• InChIKey: UFKCCAWGLHYMAR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S)-2-oxoazepan-3-yl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[(3S)-2-oxoazepan-3-yl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[(3S)-2-oxoazepan-3-yl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334532
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8838692
• LogD (pH = 7.4): -1.3863838
• Log P: -1.1644415
• Molar Refractivity: 69.7458 cm^3
• Polarizability: 26.526041 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.42
• LOG S: -2.08
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4