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

• ChemBase编号: 448578
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c12nc(nc(c1cnn2C)NCCc1ccncc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCc1ccncc1)c1ccncc1
• InChI: InChI=1S/C18H17N7/c1-25-18-15(12-22-25)17(21-11-4-13-2-7-19-8-3-13)23-16(24-18)14-5-9-20-10-6-14/h2-3,5-10,12H,4,11H2,1H3,(H,21,23,24)
• InChIKey: UVSHGVVOAQWAKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.031794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6093899
• LogD (pH = 7.4): 1.8996941
• Log P: 1.905581
• 摩尔折射率: 118.8782 cm^3
• 极化性: 36.772182 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: 0.53
• LOG S: -1.99
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5