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

• ChemBase编号: 528498
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c12nc(nc(c1cnn2C)NCc1n(cnn1)CCC)c1cnccc1
• Canonical SMILES: CCCn1cnnc1CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H19N9/c1-3-7-26-11-20-24-14(26)10-19-16-13-9-21-25(2)17(13)23-15(22-16)12-5-4-6-18-8-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,19,22,23)
• InChIKey: XNHAZSQEZJQCQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.639808
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8342257
• LogD (pH = 7.4): 0.8424389
• Log P: 0.8425448
• 摩尔折射率: 122.9474 cm^3
• 极化性: 37.286465 Å^3
• 极化表面积: 99.23 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: 0.05
• LOG S: -3.1
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6