3-methyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 427730
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H19N7/c1-11-10-23(8-7-18-11)16-13-9-19-22(2)15(13)20-14(21-16)12-3-5-17-6-4-12/h3-6,9,11,18H,7-8,10H2,1-2H3
• InChIKey: HKSMPUVMSWDXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 3-methyl-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
• 别名: 1-methyl-4-(3-methyl-1-piperazinyl)-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4336653
• LogD (pH = 7.4): 0.17725183
• Log P: 1.6148797
• 摩尔折射率: 111.0765 cm^3
• 极化性: 34.47561 Å^3
• 极化表面积: 71.76 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: -0.07
• LOG S: -1.7
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2