8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 749593
• 分子式: C12H16N8O
• 平均质量: 288.30844
• 单一同位素质量: 288.14470717
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C12H16N8O/c13-12-16-9-7(5-15-18-9)10(17-12)20-4-3-19-2-1-14-11(21)8(19)6-20/h5,8H,1-4,6H2,(H,14,21)(H3,13,15,16,17,18)
• InChIKey: ZWIXQVJGSVFAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 3.1853132
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.8912342
• LogD (pH = 7.4): -1.361803
• Log P: -0.9251115
• 摩尔折射率: 78.7084 cm^3
• 极化性: 28.692719 Å^3
• 极化表面积: 116.06 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: 3
• Log P: 0.47
• LOG S: -1.7
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 1