N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 585155
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-9-14(2)23-17(22-13)3-5-20-18(25)10-16-19(26)21-6-7-24(16)11-15-4-8-27-12-15/h4,8-9,12,16H,3,5-7,10-11H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: HJVSEHRUCOXQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.262352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5020673
• LogD (pH = 7.4): 0.05607407
• Log P: 0.07080536
• Molar Refractivity: 99.8668 cm^3
• Polarizability: 38.35005 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -1.58
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 7