1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 721616
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H18N6O3/c25-15-12-24(18(27)21-15)14-4-2-13(3-5-14)16(26)22-8-10-23(11-9-22)17-19-6-1-7-20-17/h1-7H,8-12H2,(H,21,25,27)
• InChIKey: QNQZNJGBTZDGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064493
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2206853
• LogD (pH = 7.4): 0.2136992
• Log P: 0.22292192
• Molar Refractivity: 97.7511 cm^3
• Polarizability: 36.026966 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.72
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3