2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase ID: 638820
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C18H21N5O2/c24-17(21-11-15-6-7-19-13-22-15)10-16-18(25)20-8-9-23(16)12-14-4-2-1-3-5-14/h1-7,13,16H,8-12H2,(H,20,25)(H,21,24)
• InChIKey: MWUXMXXHWFAIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-(4-pyrimidinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.738351
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2322818
• LogD (pH = 7.4): -0.19489068
• Log P: -0.13604517
• Molar Refractivity: 93.4381 cm^3
• Polarizability: 36.082867 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -0.81
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6