8-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 491619
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H23N7O2/c1-17(2,3)16-20-13-10(7-19-22(13)4)14(21-16)23-5-6-24-11(9-23)15(26)18-8-12(24)25/h7,11H,5-6,8-9H2,1-4H3,(H,18,26)
• InChIKey: WTMLMWLVWWXCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(6-tert-butyl-1-methyl-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: 11.20899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9498625
• LogD (pH = 7.4): 0.94986427
• Log P: 0.9499267
• 摩尔折射率: 107.2859 cm^3
• 极化性: 36.28578 Å^3
• 极化表面积: 96.25 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: -2.83
• LOG S: -0.7
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2