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

• ChemBase编号: 516993
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CCN(CC1)C)c1ccncc1
• Canonical SMILES: CN1CCN(CC1)CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H26N8/c1-25-10-12-27(13-11-25)9-3-6-21-18-16-14-22-26(2)19(16)24-17(23-18)15-4-7-20-8-5-15/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,21,23,24)
• InChIKey: UMRDLTCNMXHTTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.234694
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9277439
• LogD (pH = 7.4): -0.15375975
• Log P: 1.0404724
• 摩尔折射率: 130.6021 cm^3
• 极化性: 41.53187 Å^3
• 极化表面积: 75.0 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: 1
• Log P: -0.57
• LOG S: -1.69
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6