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

• ChemBase ID: 398885
• Molecular Formular: C16H28N6
• Molecular Mass: 304.43372
• Monoisotopic Mass: 304.23754493
• SMILES: N12C(CN(Cc3cnc(nc3)NCCC)CC1)CN(CC2)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C16H28N6/c1-3-4-17-16-18-9-14(10-19-16)11-21-6-8-22-7-5-20(2)12-15(22)13-21/h9-10,15H,3-8,11-13H2,1-2H3,(H,17,18,19)
• InChIKey: QZLFERIXCXCCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871958
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1386654
• LogD (pH = 7.4): -0.8335413
• Log P: 0.7760329
• Molar Refractivity: 92.4478 cm^3
• Polarizability: 34.897655 Å^3
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -0.01
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 5