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

• ChemBase编号: 473361
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12nc(nc(c1cnn2C)NC(c1nccc(c1)C)CC)c1ccncc1
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H21N7/c1-4-16(17-11-13(2)5-10-22-17)24-19-15-12-23-27(3)20(15)26-18(25-19)14-6-8-21-9-7-14/h5-12,16H,4H2,1-3H3,(H,24,25,26)
• InChIKey: SVXBMEJLKKOBBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.847933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2946572
• LogD (pH = 7.4): 3.307735
• Log P: 3.3079038
• 摩尔折射率: 127.6601 cm^3
• 极化性: 40.457264 Å^3
• 极化表面积: 81.41 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: 1.31
• LOG S: -1.64
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5