2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase ID: 859307
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1ccncn1
• InChI: InChI=1S/C22H23N5O2/c28-21(25-13-19-7-8-23-15-26-19)12-20-22(29)24-9-10-27(20)14-16-5-6-17-3-1-2-4-18(17)11-16/h1-8,11,15,20H,9-10,12-14H2,(H,24,29)(H,25,28)
• InChIKey: YZTBQUQNOUORBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 109.8883 cm^3
• Polarizability: 43.57874 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.851164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33242244
• LogD (pH = 7.4): 0.7810354
• Log P: 0.8534316

供应商提供(Chembridge)

• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -1.89