N'-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]butanediamide

• ChemBase ID: 564914
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: n1c(cnc(c1)C)CNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NCc1ncc(nc1)C)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-13-10-19-15(11-18-13)12-20-16(22)8-9-17(23)21-14-6-4-2-3-5-7-14/h10-11,14H,2-9,12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: OZVDSLNZGJESRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]succinamide
• Synonyms: N-cycloheptyl-N'-[(5-methylpyrazin-2-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18077824
• LogD (pH = 7.4): 0.18079326
• Log P: 0.18079345
• Molar Refractivity: 86.9581 cm^3
• Polarizability: 34.098362 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.46
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6