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

• ChemBase编号: 527521
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(c1nc(nc(c1)N)SCCCC)C2
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C16H24N6O2S/c1-3-4-7-25-16-18-12(17)8-13(19-16)21-5-6-22-11(9-21)15(24)20(2)10-14(22)23/h8,11H,3-7,9-10H2,1-2H3,(H2,17,18,19)
• InChIKey: DXEXHFHFQHVLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[6-amino-2-(butylthio)pyrimidin-4-yl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.448679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54199183
• LogD (pH = 7.4): 0.8016677
• Log P: 1.1505847
• 摩尔折射率: 100.3137 cm^3
• 极化性: 37.00616 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.5
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5