1,3-dimethyl-2,6-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 766285
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H20N4O4/c1-16-10(9-12(20)17(2)14(16)22)13(21)15-6-4-8-18-7-3-5-11(18)19/h9H,3-8H2,1-2H3,(H,15,21)
• InChIKey: HFVMUUGGPJJPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,6-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-2,6-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-2,6-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8310777
• LogD (pH = 7.4): -1.8310773
• Log P: -1.8310773
• Molar Refractivity: 79.8379 cm^3
• Polarizability: 29.782515 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -2.01
• Polar Surface Area: 93.41 Å^2
• Rotatable Bonds: 5