1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperazine

• ChemBase编号: 314912
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H20N6/c1-4-10-7-19(6-5-14-10)13-11-9(2)17-18(3)12(11)15-8-16-13/h8,10,14H,4-7H2,1-3H3
• InChIKey: PZVKDIAXNYSKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperazine
• IUPAC传统名: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperazine
• 别名: 4-(3-ethyl-1-piperazinyl)-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.972509
• LogD (pH = 7.4): -0.46219558
• Log P: 1.1009761
• 摩尔折射率: 86.9378 cm^3
• 极化性: 28.698017 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.55
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2