1-ethyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 699079
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C1(C(=O)N2CCN(c3nc(c4ccccc4)ccn3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-24-15-17(14-19(24)27)20(28)25-10-12-26(13-11-25)21-22-9-8-18(23-21)16-6-4-3-5-7-16/h3-9,17H,2,10-15H2,1H3
• InChIKey: XPGJGLAQYPDGLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-ethyl-4-{[4-(4-phenyl-2-pyrimidinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.539474
• LogD (pH = 7.4): 1.5464377
• Log P: 1.5465274
• Molar Refractivity: 107.5278 cm^3
• Polarizability: 41.841175 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.7
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4