1-methyl-N-[2-(pyrazin-2-yl)ethyl]azepane-2-carboxamide

• ChemBase ID: 320919
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: N1(C(C(=O)NCCc2nccnc2)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1nccnc1
• InChI: InChI=1S/C14H22N4O/c1-18-10-4-2-3-5-13(18)14(19)17-7-6-12-11-15-8-9-16-12/h8-9,11,13H,2-7,10H2,1H3,(H,17,19)
• InChIKey: DBERROPOMWRLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(pyrazin-2-yl)ethyl]azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(pyrazin-2-yl)ethyl]azepane-2-carboxamide
• Synonyms: 1-methyl-N-[2-(2-pyrazinyl)ethyl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4637573
• LogD (pH = 7.4): -0.68985313
• Log P: 0.1993902
• Molar Refractivity: 73.7559 cm^3
• Polarizability: 28.955267 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -2.31
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4