N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 773078
• Molecular Formular: C19H22FN5O2
• Molecular Mass: 371.4086832
• Monoisotopic Mass: 371.17575319
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)NC(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN5O2/c1-12(2)23-19-21-8-14(9-22-19)18(27)24-16-7-17(26)25(11-16)10-13-4-3-5-15(20)6-13/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,24,27)(H,21,22,23)
• InChIKey: HRXAXEBDFMGGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(isopropylamino)pyrimidine-5-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-(isopropylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1597384
• LogD (pH = 7.4): 1.1598204
• Log P: 1.1598216
• Molar Refractivity: 100.9344 cm^3
• Polarizability: 37.04361 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.52
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6