2-methyl-8-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase ID: 524370
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1cnn2c1[nH]cc2
• InChI: InChI=1S/C14H20N6O/c1-17-4-5-18-6-7-19(10-11(18)9-17)14(21)12-8-16-20-3-2-15-13(12)20/h2-3,8,11,15H,4-7,9-10H2,1H3
• InChIKey: IRWGTNMMYIRDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC Traditional name: 2-methyl-8-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-hexahydro-1H-pyrazino[1,2-a]piperazine
• Synonyms: 2-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3509586
• LogD (pH = 7.4): -0.6231048
• Log P: -0.08633569
• Molar Refractivity: 90.3968 cm^3
• Polarizability: 30.173773 Å^3
• Polar Surface Area: 59.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -2.78
• Polar Surface Area: 59.88 Å^2
• Rotatable Bonds: 1