6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-9H-purin-2-amine

• ChemBase ID: 402529
• Molecular Formular: C13H20N8
• Molecular Mass: 288.3515
• Monoisotopic Mass: 288.18109268
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C13H20N8/c1-19-2-3-20-4-5-21(7-9(20)6-19)12-10-11(16-8-15-10)17-13(14)18-12/h8-9H,2-7H2,1H3,(H3,14,15,16,17,18)
• InChIKey: HHTUGXJTQLMACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-9H-purin-2-amine
• Synonyms: 6-(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.713676
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.468241
• LogD (pH = 7.4): -0.70458555
• Log P: -0.10339374
• Molar Refractivity: 82.7443 cm^3
• Polarizability: 30.807505 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -1.33
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 1