1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}azepane-2-carboxamide

• ChemBase ID: 585975
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(C(C(=O)NCCNc2c(cncc2)C)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C16H26N4O/c1-13-12-17-8-7-14(13)18-9-10-19-16(21)15-6-4-3-5-11-20(15)2/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,17,18)(H,19,21)
• InChIKey: LMZXWCRLKQDDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}azepane-2-carboxamide
• Synonyms: 1-methyl-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.556505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.517193
• LogD (pH = 7.4): -0.6918711
• Log P: 1.1620252
• Molar Refractivity: 86.447 cm^3
• Polarizability: 32.751183 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.62
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5