1-cyclopentyl-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase ID: 689747
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(N2CC(=O)N(CC2)C2CCCC2)nc(nc(c1)C(C)C)C
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)15-10-16(19-13(3)18-15)20-8-9-21(17(22)11-20)14-6-4-5-7-14/h10,12,14H,4-9,11H2,1-3H3
• InChIKey: QVIKVSHLHPPTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-2-one
• Synonyms: 1-cyclopentyl-4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.47782
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9708852
• LogD (pH = 7.4): 3.0138772
• Log P: 3.0760384
• Molar Refractivity: 88.0261 cm^3
• Polarizability: 33.211327 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -3.93
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3