8-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 501186
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: c12c(n(nc2C)C)ncnc1N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C14H17N7O2/c1-8-11-12(19(2)18-8)16-7-17-13(11)20-3-4-21-9(6-20)14(23)15-5-10(21)22/h7,9H,3-6H2,1-2H3,(H,15,23)
• InChIKey: XOWPAZVDGHJHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(1,3-dimethyl-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

JChem

• Acid pKa: 11.020393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1791518
• LogD (pH = 7.4): -1.4467121
• Log P: -1.420177
• 摩尔折射率: 93.5506 cm^3
• 极化性: 30.796257 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -3.16
• LOG S: -0.11
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 1