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

• ChemBase编号: 465973
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c12nc(nc(c1cnn2C)NC(CN(C)C)c1ccccc1)c1ccncc1
• Canonical SMILES: CN(CC(c1ccccc1)Nc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C21H23N7/c1-27(2)14-18(15-7-5-4-6-8-15)24-20-17-13-23-28(3)21(17)26-19(25-20)16-9-11-22-12-10-16/h4-13,18H,14H2,1-3H3,(H,24,25,26)
• InChIKey: LSTWFUUEFLVJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~,N~2~-dimethyl-N~1~-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-phenyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 16.066673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.028370144
• LogD (pH = 7.4): 1.7464267
• Log P: 2.9266264
• 摩尔折射率: 133.9694 cm^3
• 极化性: 42.977383 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.0
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6