N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 779092
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(nc(c1)O)C)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C16H24N4O3/c1-10(2)8-20-9-12(6-15(20)22)16(23)17-5-4-13-7-14(21)19-11(3)18-13/h7,10,12H,4-6,8-9H2,1-3H3,(H,17,23)(H,18,19,21)
• InChIKey: NDLULEDPWZXUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.00845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7538292
• LogD (pH = 7.4): 0.7538317
• Log P: 0.7538423
• Molar Refractivity: 86.0765 cm^3
• Polarizability: 32.903748 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -3.23
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6