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

• ChemBase编号: 584484
• 分子式: C15H20N8S
• 平均质量: 344.4379
• 单一同位素质量: 344.15316368
• SMILES: c12nc(nc(c1cnn2C)NCCSc1[nH]nnc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCSc1cnn[nH]1)C1CCCC1
• InChI: InChI=1S/C15H20N8S/c1-23-15-11(8-18-23)14(16-6-7-24-12-9-17-22-21-12)19-13(20-15)10-4-2-3-5-10/h8-10H,2-7H2,1H3,(H,16,19,20)(H,17,21,22)
• InChIKey: AUHPYUQWIWFMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-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: 7.5638843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.051959
• LogD (pH = 7.4): 1.8372313
• Log P: 2.0557122
• 摩尔折射率: 107.9877 cm^3
• 极化性: 35.778843 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6