8-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 842510
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cnc(nc1)C(C)C)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)14-16-5-11(6-17-14)8-19-3-4-20-12(9-19)15(22)18-7-13(20)21/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,22)
• InChIKey: WMPKQSMRLSUKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[(2-isopropylpyrimidin-5-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(2-isopropylpyrimidin-5-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.77471
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9398281
• LogD (pH = 7.4): -0.34544265
• Log P: -0.32871056
• Molar Refractivity: 81.4018 cm^3
• Polarizability: 31.239021 Å^3
• Polar Surface Area: 78.43 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: 0.03
• LOG S: -2.75
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3