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

• ChemBase编号: 513997
• 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)CCCOC)c(nn2C)C
• Canonical SMILES: COCCCN1CCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H27N7O/c1-15-17-19(25(2)24-15)22-18(16-7-4-5-8-21-16)23-20(17)27-12-10-26(11-13-27)9-6-14-28-3/h4-5,7-8H,6,9-14H2,1-3H3
• InChIKey: HUHHGJADHNABJH-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-(3-methoxypropyl)piperazine
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-(3-methoxypropyl)piperazine
• 别名: 4-[4-(3-methoxypropyl)-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): -0.4958055
• LogD (pH = 7.4): 1.294754
• Log P: 2.1541715
• 摩尔折射率: 132.0808 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: 1.0
• LOG S: -1.83
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6