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

• ChemBase ID: 720013
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H29N5O2/c1-15-4-6-18(7-5-15)14-27-11-10-24-22(29)19(27)13-21(28)23-9-8-20-25-16(2)12-17(3)26-20/h4-7,12,19H,8-11,13-14H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: XJEUZMMZOZUBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27259752
• LogD (pH = 7.4): 1.3288788
• Log P: 1.3906437
• Molar Refractivity: 112.3946 cm^3
• Polarizability: 43.211838 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.0
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7