1-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 515350
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12nc(nc(c1cnn2C)NCCC1N(CCC1)C)c1ccncc1
• Canonical SMILES: CN1CCCC1CCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H23N7/c1-24-11-3-4-14(24)7-10-20-17-15-12-21-25(2)18(15)23-16(22-17)13-5-8-19-9-6-13/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3,(H,20,22,23)
• InChIKey: ZLDHHIMIIZCWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.21604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8356187
• LogD (pH = 7.4): -0.43810642
• Log P: 1.6489145
• 摩尔折射率: 121.7632 cm^3
• 极化性: 38.162846 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.17
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5