2-methyl-8-[2-(methylamino)pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 507097
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cnc(nc1)NC)C2)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C14H20N6O2/c1-15-14-16-7-10(8-17-14)12(21)20-6-5-19-4-3-18(2)13(22)11(19)9-20/h7-8,11H,3-6,9H2,1-2H3,(H,15,16,17)
• InChIKey: VXKUOBGNYVMWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.816219
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.557706
• LogD (pH = 7.4): -1.495616
• Log P: -1.4947642
• Molar Refractivity: 83.2605 cm^3
• Polarizability: 30.437283 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -2.77
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2