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

• ChemBase ID: 321576
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccncn1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H25N5O2/c1-27(15-19-9-10-24-16-26-19)22(29)13-21-23(30)25-11-12-28(21)14-18-7-4-6-17-5-2-3-8-20(17)18/h2-10,16,21H,11-15H2,1H3,(H,25,30)
• InChIKey: NPANAGWSBHKONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.51213837
• LogD (pH = 7.4): 0.9062278
• Log P: 1.0771077
• Molar Refractivity: 114.785 cm^3
• Polarizability: 45.423252 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -1.95
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6