N-(5-oxo-1-propylpyrrolidin-3-yl)-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 687251
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C1(=O)N(CC(C1)NC(=O)c1nc(ncc1)C(C)C)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-7-19-9-11(8-13(19)20)17-15(21)12-5-6-16-14(18-12)10(2)3/h5-6,10-11H,4,7-9H2,1-3H3,(H,17,21)
• InChIKey: VWTHJYZGXVJWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-propylpyrrolidin-3-yl)-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-(5-oxo-1-propylpyrrolidin-3-yl)pyrimidine-4-carboxamide
• Synonyms: 2-isopropyl-N-(5-oxo-1-propylpyrrolidin-3-yl)pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2651145
• LogD (pH = 7.4): 1.2651252
• Log P: 1.2651254
• Molar Refractivity: 79.5246 cm^3
• Polarizability: 30.227797 Å^3
• Polar Surface Area: 75.19 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: 0.89
• LOG S: -2.08
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5