N-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 613683
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)NCC)C1)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-2-19-18-20-9-14(10-21-18)17(25)22-15-8-16(24)23(12-15)11-13-6-4-3-5-7-13/h3-7,9-10,15H,2,8,11-12H2,1H3,(H,22,25)(H,19,20,21)
• InChIKey: RJRPKCUFYFNMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-benzyl-5-oxopyrrolidin-3-yl)-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-(1-benzyl-5-oxo-3-pyrrolidinyl)-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.798217
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60045516
• LogD (pH = 7.4): 0.60054344
• Log P: 0.60054475
• Molar Refractivity: 96.2992 cm^3
• Polarizability: 35.495644 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: 0.32
• LOG S: -3.26
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6