2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}acetamide

• ChemBase ID: 516850
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCOC12CC3(CC(C1)(CC(C2)C3)C)C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H34N4O2/c1-13-16(14(2)25-24-13)17(22)18(26)23-5-6-27-21-9-15-7-19(3,11-21)10-20(4,8-15)12-21/h15,17H,5-12,22H2,1-4H3,(H,23,26)(H,24,25)
• InChIKey: NRTBWHGXQDCVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}acetamide
• Synonyms: 2-amino-N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.791153
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37550357
• LogD (pH = 7.4): 1.1923782
• Log P: 1.485328
• Molar Refractivity: 106.1193 cm^3
• Polarizability: 41.364693 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.99
• LOG S: -4.48
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6