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

• ChemBase编号: 409119
• 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)c1cnccc1
• Canonical SMILES: CN1CCN(CC1)CCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H26N8/c1-25-9-11-27(12-10-25)8-4-7-21-18-16-14-22-26(2)19(16)24-17(23-18)15-5-3-6-20-13-15/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,21,23,24)
• InChIKey: ROSARVXXJHUNKW-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-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[3-(4-methyl-1-piperazinyl)propyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.191477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9334531
• LogD (pH = 7.4): -0.15339404
• Log P: 1.0404724
• 摩尔折射率: 130.6021 cm^3
• 极化性: 41.533905 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: -0.38
• LOG S: -1.85
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6