8-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 849932
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C12N(C(=O)CNC1=O)CCN(c1nc(c3c(nc(cc3)C)C)ccn1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H20N6O2/c1-11-3-4-13(12(2)21-11)14-5-6-19-18(22-14)23-7-8-24-15(10-23)17(26)20-9-16(24)25/h3-6,15H,7-10H2,1-2H3,(H,20,26)
• InChIKey: VEPMMIZPFYKPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.868508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69133615
• LogD (pH = 7.4): -0.21479757
• Log P: -0.20327508
• 摩尔折射率: 95.1982 cm^3
• 极化性: 37.119957 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.76
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 2