1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 636455
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H20N4O4/c1-3-16-8-9-18(10(2)13(16)21)12(20)5-7-17-6-4-11(19)15-14(17)22/h4,6,10H,3,5,7-9H2,1-2H3,(H,15,19,22)
• InChIKey: ILWYTBDTINDFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4037929
• LogD (pH = 7.4): -1.4056306
• Log P: -1.4037693
• Molar Refractivity: 78.2393 cm^3
• Polarizability: 29.782515 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.42
• LOG S: -1.55
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4