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

• ChemBase编号: 687245
• 分子式: C15H15N9S
• 平均质量: 353.4049
• 单一同位素质量: 353.11711253
• SMILES: c12nc(nc(c1cnn2C)NCCSc1[nH]nnc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCSc1cnn[nH]1)c1cccnc1
• InChI: InChI=1S/C15H15N9S/c1-24-15-11(8-19-24)14(17-5-6-25-12-9-18-23-22-12)20-13(21-15)10-3-2-4-16-7-10/h2-4,7-9H,5-6H2,1H3,(H,17,20,21)(H,18,22,23)
• InChIKey: COGALPGWOUDUST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5639625
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0977755
• LogD (pH = 7.4): 0.89102536
• Log P: 1.1096091
• 摩尔折射率: 120.0163 cm^3
• 极化性: 36.747467 Å^3
• 极化表面积: 110.09 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: 2
• Log P: 0.42
• LOG S: -2.13
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6