2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 864629
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCCN1CCCC1=O
• InChI: InChI=1S/C13H18N4O4/c1-8-9(12(20)16-13(21)15-8)7-10(18)14-4-6-17-5-2-3-11(17)19/h2-7H2,1H3,(H,14,18)(H2,15,16,20,21)
• InChIKey: YYRDLRJINRFFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• Synonyms: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9380045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2440813
• LogD (pH = 7.4): -2.2453077
• Log P: -2.2440655
• Molar Refractivity: 74.3164 cm^3
• Polarizability: 27.96032 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.12
• LOG S: -1.7
• Polar Surface Area: 115.13 Å^2
• Rotatable Bonds: 5