1,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)propyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 417034
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: c12c(c(nc(n1)c1ncccc1)NCC(N1CCN(CC1)C)C)c(nn2C)C
• Canonical SMILES: CN1CCN(CC1)C(CNc1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C20H28N8/c1-14(28-11-9-26(3)10-12-28)13-22-19-17-15(2)25-27(4)20(17)24-18(23-19)16-7-5-6-8-21-16/h5-8,14H,9-13H2,1-4H3,(H,22,23,24)
• InChIKey: NIJLORRNYZLJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)propyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)propyl]-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[2-(4-methyl-1-piperazinyl)propyl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.921564
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.88888156
• LogD (pH = 7.4): 0.8979001
• Log P: 1.9657524
• 摩尔折射率: 134.375 cm^3
• 极化性: 43.304173 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.35
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5