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

• ChemBase ID: 370278
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCN(c1cc(ccc1)C)CC)N
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C18H27N5O/c1-5-23(15-8-6-7-12(2)11-15)10-9-20-18(24)17(19)16-13(3)21-22-14(16)4/h6-8,11,17H,5,9-10,19H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: AJHUMRGUYJLFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829212
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3840077
• LogD (pH = 7.4): 1.3256936
• Log P: 1.6207969
• Molar Refractivity: 98.8162 cm^3
• Polarizability: 36.938305 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.1
• LOG S: -3.4
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 7