8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 633059
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-24-7-9-26-10-8-25(15-18(26)19(24)27)14-17-12-22-20(23-13-17)21-11-16-5-3-2-4-6-16/h2-6,12-13,18H,7-11,14-15H2,1H3,(H,21,22,23)
• InChIKey: CTMXEOXKTQQDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1935179
• LogD (pH = 7.4): 0.47414583
• Log P: 0.8731132
• Molar Refractivity: 107.544 cm^3
• Polarizability: 40.486183 Å^3
• Polar Surface Area: 64.6 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: 2.35
• LOG S: -3.88
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5