N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase ID: 793851
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cnc(nc2)NC)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)16-5-7-18(8-6-16)26-13-17(9-19(26)27)20(28)25(4)12-15-10-23-21(22-3)24-11-15/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H,22,23,24)
• InChIKey: ZZYHOVHADBJVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-isopropylphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(4-isopropylphenyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.547413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.516963
• LogD (pH = 7.4): 1.5186018
• Log P: 1.5186228
• Molar Refractivity: 110.2412 cm^3
• Polarizability: 41.128815 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: 1.38
• LOG S: -3.16
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6