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

• ChemBase编号: 513142
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC2N(C(=O)CNC2=O)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H23N7O2/c1-23-16-12(8-20-23)17(22-15(21-16)11-4-2-3-5-11)24-6-7-25-13(10-24)18(27)19-9-14(25)26/h8,11,13H,2-7,9-10H2,1H3,(H,19,27)
• InChIKey: FSFODPGNCILQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-cyclopentyl-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-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-(6-cyclopentyl-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: 11.011106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72997946
• LogD (pH = 7.4): 0.7299585
• Log P: 0.7300566
• 摩尔折射率: 110.1847 cm^3
• 极化性: 37.402046 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: -2.57
• LOG S: -1.01
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2