N-benzyl-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 606348
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: N12C(CN(Cc3cnc(nc3)NCc3ccccc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H28N6/c1-24-7-9-26-10-8-25(16-19(26)15-24)14-18-12-22-20(23-13-18)21-11-17-5-3-2-4-6-17/h2-6,12-13,19H,7-11,14-16H2,1H3,(H,21,22,23)
• InChIKey: CBBHBUFCOHCMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)pyrimidin-2-amine
• Synonyms: N-benzyl-5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.85
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.45

JChem

• Molar Refractivity: 107.7878 cm^3
• Polarizability: 40.81929 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.624555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2932682
• LogD (pH = 7.4): 0.011697756
• Log P: 1.6211758