2-cyclopropyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 452493
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: N1(C(=O)CC(NC(=O)c2c(nc(nc2)C2CC2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H21FN4O2/c1-12-17(9-22-19(23-12)14-5-6-14)20(27)24-16-8-18(26)25(11-16)10-13-3-2-4-15(21)7-13/h2-4,7,9,14,16H,5-6,8,10-11H2,1H3,(H,24,27)
• InChIKey: CYAIKONTEBIKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.644187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6380275
• LogD (pH = 7.4): 1.6381229
• Log P: 1.6381245
• Molar Refractivity: 98.2423 cm^3
• Polarizability: 36.853176 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: 0.94
• LOG S: -2.69
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5