N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 760741
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: C1(C(=O)N(Cc2cnc(nc2)NC)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)8-21-10-13(5-14(21)22)15(23)20(4)9-12-6-18-16(17-3)19-7-12/h6-7,11,13H,5,8-10H2,1-4H3,(H,17,18,19)
• InChIKey: DHDLXFNSTMZIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-isobutyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14170147
• LogD (pH = 7.4): -0.1400626
• Log P: -0.14004166
• Molar Refractivity: 90.017 cm^3
• Polarizability: 33.491188 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -2.87
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6