2-methyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase ID: 553435
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: c1(N2CC3N(CC2)CCN(C3)C)c2c(ncn1)[nH]cc2
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H20N6/c1-18-4-5-19-6-7-20(9-11(19)8-18)14-12-2-3-15-13(12)16-10-17-14/h2-3,10-11H,4-9H2,1H3,(H,15,16,17)
• InChIKey: SJOAVXVJDPRKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC Traditional name: 2-methyl-8-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-hexahydro-1H-pyrazino[1,2-a]piperazine
• Synonyms: 2-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2844408
• LogD (pH = 7.4): 0.19258928
• Log P: 0.9724671
• Molar Refractivity: 80.2739 cm^3
• Polarizability: 30.547989 Å^3
• Polar Surface Area: 51.29 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: 1.72
• LOG S: -1.65
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 1