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

• ChemBase编号: 694180
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H20N8O/c1-24-16-13(10-21-24)17(23-15(22-16)12-2-4-19-5-3-12)26-9-8-25-7-6-20-18(27)14(25)11-26/h2-5,10,14H,6-9,11H2,1H3,(H,20,27)
• InChIKey: HEIAYXBGXSGQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[1-methyl-6-(4-pyridinyl)-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: 13.779496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.24103417
• LogD (pH = 7.4): 0.5749508
• Log P: 0.5813806
• 摩尔折射率: 122.5322 cm^3
• 极化性: 38.64373 Å^3
• 极化表面积: 92.07 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: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.97
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 2