N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase ID: 777883
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc2c(cn1)CCC2)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C22H26N4O2/c1-14(2)15-6-8-18(9-7-15)26-13-17(10-21(26)27)22(28)24-12-20-23-11-16-4-3-5-19(16)25-20/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3,(H,24,28)
• InChIKey: PGZRYWPFWVTRLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5501168
• LogD (pH = 7.4): 2.5501375
• Log P: 2.550139
• Molar Refractivity: 107.1728 cm^3
• Polarizability: 40.94538 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: 2.3
• LOG S: -3.92
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5