1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(2-ethoxyethyl)piperazine

• ChemBase编号: 698850
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCN(CC1)CCOCC)c(nn2C)C
• Canonical SMILES: CCOCCN1CCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H27N7O/c1-4-28-14-13-26-9-11-27(12-10-26)20-17-15(2)24-25(3)19(17)22-18(23-20)16-7-5-6-8-21-16/h5-8H,4,9-14H2,1-3H3
• InChIKey: SVXJHQLIZMIDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(2-ethoxyethyl)piperazine
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-(2-ethoxyethyl)piperazine
• 别名: 4-[4-(2-ethoxyethyl)-1-piperazinyl]-1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2764451
• LogD (pH = 7.4): 1.9772488
• Log P: 2.4309
• 摩尔折射率: 131.964 cm^3
• 极化性: 42.462196 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.87
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6