2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 472948
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: c1(=O)n(CC(=O)NCC(=O)N2CCCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC(=O)N1CCCC1
• InChI: InChI=1S/C12H16N4O3/c17-10(9-16-7-3-4-13-12(16)19)14-8-11(18)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H,14,17)
• InChIKey: YABHESPRDRVZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: 2-(2-oxopyrimidin-1(2H)-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.582575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0038235
• LogD (pH = 7.4): -2.003826
• Log P: -2.0038233
• Molar Refractivity: 68.0202 cm^3
• Polarizability: 25.587585 Å^3
• Polar Surface Area: 82.08 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: -1.07
• LOG S: -1.52
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4