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

• ChemBase ID: 547707
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nc(c2ccccc2)ccn1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-12-17(13(2)25-24-12)18(20)19(26)22-11-9-16-21-10-8-15(23-16)14-6-4-3-5-7-14/h3-8,10,18H,9,11,20H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: RYCYBXLCVXUBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680482
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4579073
• LogD (pH = 7.4): 1.1197764
• Log P: 1.4128764
• Molar Refractivity: 100.76 cm^3
• Polarizability: 39.515415 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.94
• LOG S: -2.56
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6