N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 402193
• Molecular Formular: C22H28FN5O3
• Molecular Mass: 429.4878232
• Monoisotopic Mass: 429.217618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H28FN5O3/c1-14-10-15(2)27-20(26-14)6-7-24-21(29)12-19-22(30)25-8-9-28(19)13-16-4-5-17(31-3)11-18(16)23/h4-5,10-11,19H,6-9,12-13H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: BWUIQTPCVYBXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.873308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.61281866
• LogD (pH = 7.4): 0.8379394
• Log P: 0.8417234
• Molar Refractivity: 114.033 cm^3
• Polarizability: 43.676907 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.74
• LOG S: -2.66
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 7