8-(5-ethylpyrimidin-2-yl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 845564
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(c1ncc(cn1)CC)C2
• Canonical SMILES: CCc1cnc(nc1)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H19N5O2/c1-3-10-6-15-14(16-7-10)18-4-5-19-11(8-18)13(21)17(2)9-12(19)20/h6-7,11H,3-5,8-9H2,1-2H3
• InChIKey: YSUIPQISHSHXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethylpyrimidin-2-yl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(5-ethylpyrimidin-2-yl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(5-ethylpyrimidin-2-yl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.397469
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10098806
• LogD (pH = 7.4): -0.09976813
• Log P: -0.09975255
• 摩尔折射率: 77.9468 cm^3
• 极化性: 29.038235 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.75
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2