2-{4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase ID: 752888
• Molecular Formular: C14H21N5O4
• Molecular Mass: 323.34764
• Monoisotopic Mass: 323.15935418
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H21N5O4/c1-2-15-11(20)9-18-3-5-19(6-4-18)12(21)7-10-8-16-14(23)17-13(10)22/h8H,2-7,9H2,1H3,(H,15,20)(H2,16,17,22,23)
• InChIKey: CBEQEAGRXOFKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC Traditional name: 2-{4-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• Synonyms: 2-{4-[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-1-piperazinyl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673538
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0030386
• LogD (pH = 7.4): -2.6070411
• Log P: -2.5963597
• Molar Refractivity: 81.8106 cm^3
• Polarizability: 31.311075 Å^3
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.49
• LOG S: -2.45
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 5