1-(2-methylpropyl)-4-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 381102
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: C1(C(=O)N2CCC(Nc3ncccn3)CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCC(CC1)Nc1ncccn1)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)11-23-12-14(10-16(23)24)17(25)22-8-4-15(5-9-22)21-18-19-6-3-7-20-18/h3,6-7,13-15H,4-5,8-12H2,1-2H3,(H,19,20,21)
• InChIKey: BPDVWESUCPPKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-isobutyl-4-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]carbonyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.057875685
• LogD (pH = 7.4): -0.0546733
• Log P: -0.0546323
• Molar Refractivity: 96.9254 cm^3
• Polarizability: 36.4458 Å^3
• Polar Surface Area: 78.43 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: 1.87
• LOG S: -3.31
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5