5-fluoro-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 707654
• Molecular Formular: C16H25FN6
• Molecular Mass: 320.4083032
• Monoisotopic Mass: 320.21247305
• SMILES: n1c(N2CC3N(CC2)CCN(C3)C)ncc(c1N1CCCC1)F
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C16H25FN6/c1-20-6-7-21-8-9-23(12-13(21)11-20)16-18-10-14(17)15(19-16)22-4-2-3-5-22/h10,13H,2-9,11-12H2,1H3
• InChIKey: DPBPRFRSGNUYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-fluoro-2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-4-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.45603195
• LogD (pH = 7.4): 1.2906848
• Log P: 1.8415724
• Molar Refractivity: 91.3668 cm^3
• Polarizability: 33.462967 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -2.85
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 2