1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 451804
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H20N4O3/c1-3-10-7-16(5-4-14-10)11(18)8-17-6-9(2)12(19)15-13(17)20/h6,10,14H,3-5,7-8H2,1-2H3,(H,15,19,20)
• InChIKey: HMFVZAXMEQJBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-[2-(3-ethylpiperazin-1-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1751752
• LogD (pH = 7.4): -1.4421982
• Log P: -0.8001702
• Molar Refractivity: 72.6215 cm^3
• Polarizability: 28.192673 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.32
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 3