N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 393260
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCN1C(=O)CCC1=O
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCN1C(=O)CCC1=O
• InChI: InChI=1S/C13H18N4O4/c1-7-11(8(2)16-13(21)15-7)12(20)14-5-6-17-9(18)3-4-10(17)19/h7H,3-6H2,1-2H3,(H,14,20)(H2,15,16,21)
• InChIKey: HJANOOWZZSLWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.705917
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3879857
• LogD (pH = 7.4): -2.3879871
• Log P: -2.3879852
• Molar Refractivity: 73.9802 cm^3
• Polarizability: 27.96032 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.19
• LOG S: -1.64
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 4