8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 863104
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(c1nc(nc(c1CC=C)C)N)C2
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN2C(C1)C(=O)N(CC2=O)C)N
• InChI: InChI=1S/C16H22N6O2/c1-4-5-11-10(2)18-16(17)19-14(11)21-6-7-22-12(8-21)15(24)20(3)9-13(22)23/h4,12H,1,5-9H2,2-3H3,(H2,17,18,19)
• InChIKey: ZELMIRCPXKJPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.853758
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8531812
• LogD (pH = 7.4): -0.61229646
• Log P: -0.06227013
• Molar Refractivity: 92.1973 cm^3
• Polarizability: 33.604088 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: -2.12
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3