4-(4-ethyl-6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-2-yl)morpholine

• ChemBase ID: 505065
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1c(nc(cc1N1CC2N(CC1)CCN(C2)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C18H30N6O/c1-3-15-12-17(20-18(19-15)23-8-10-25-11-9-23)24-7-6-22-5-4-21(2)13-16(22)14-24/h12,16H,3-11,13-14H2,1-2H3
• InChIKey: MEQTWSVOCBHFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-6-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-2-yl)morpholine
• IUPAC Traditional name: 4-(4-ethyl-6-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}pyrimidin-2-yl)morpholine
• Synonyms: 2-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.0360334
• LogD (pH = 7.4): 0.9840004
• Log P: 1.9064785
• Molar Refractivity: 101.9023 cm^3
• Polarizability: 38.078724 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -2.83
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 3