1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 500840
• 分子式: C15H14N8S
• 平均质量: 338.39026
• 单一同位素质量: 338.10621349
• SMILES: c12nc(nc(c1cnn2C)NCc1c(nns1)C)c1cnccc1
• Canonical SMILES: Cc1nnsc1CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C15H14N8S/c1-9-12(24-22-21-9)8-17-14-11-7-18-23(2)15(11)20-13(19-14)10-4-3-5-16-6-10/h3-7H,8H2,1-2H3,(H,17,19,20)
• InChIKey: SGVBKXYKBDVXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.733532
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5513871
• LogD (pH = 7.4): 1.559485
• Log P: 1.5595894
• 摩尔折射率: 114.9537 cm^3
• 极化性: 34.610622 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.25
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4