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

• ChemBase编号: 825628
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H18N8O2/c1-24-16-12(8-21-24)17(23-15(22-16)11-3-2-4-19-7-11)25-5-6-26-13(10-25)18(28)20-9-14(26)27/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,20,28)
• InChIKey: XLKPGIVFDCVQQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -3.05
• LOG S: -0.66
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.22424036
• LogD (pH = 7.4): -0.21624114
• Log P: -0.21604645
• 摩尔折射率: 122.2133 cm^3
• 极化性: 38.3621 Å^3
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.042662
• 质子受体: 7
• 质子供体: 1