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

• ChemBase编号: 673538
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c12c(c(nc(n1)C)NCCSc1ncccc1)cnn2C
• Canonical SMILES: Cc1nc(NCCSc2ccccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H16N6S/c1-10-18-13(11-9-17-20(2)14(11)19-10)16-7-8-21-12-5-3-4-6-15-12/h3-6,9H,7-8H2,1-2H3,(H,16,18,19)
• InChIKey: BNQKNDDYFYYEBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.932787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1099656
• LogD (pH = 7.4): 2.113838
• Log P: 2.1138875
• 摩尔折射率: 98.2454 cm^3
• 极化性: 32.292213 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.47
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5