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

• ChemBase ID: 564098
• Molecular Formular: C16H27N5
• Molecular Mass: 289.41908
• Monoisotopic Mass: 289.22664589
• SMILES: N12C(CN(Cc3nc(ncc3)C(C)C)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H27N5/c1-13(2)16-17-5-4-14(18-16)10-20-7-9-21-8-6-19(3)11-15(21)12-20/h4-5,13,15H,6-12H2,1-3H3
• InChIKey: SKSYINIXXZUMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0880795
• LogD (pH = 7.4): -0.032049894
• Log P: 1.5468396
• Molar Refractivity: 86.339 cm^3
• Polarizability: 33.686623 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -1.58
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3