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

• ChemBase ID: 593605
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc2c(cn1)CCC2)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H22N4O2/c1-10(2)20-9-12(6-15(20)21)16(22)18-8-14-17-7-11-4-3-5-13(11)19-14/h7,10,12H,3-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: OMWUUNDAONDQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4308424
• LogD (pH = 7.4): 0.43086365
• Log P: 0.4308648
• Molar Refractivity: 82.3718 cm^3
• Polarizability: 31.469109 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -2.76
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4