1,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 537720
• 分子式: C12H16N8S
• 平均质量: 304.37404
• 单一同位素质量: 304.12186355
• SMILES: c12c(c(nc(n1)C)NCCSc1n(cnn1)C)cnn2C
• Canonical SMILES: Cc1nc(NCCSc2nncn2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H16N8S/c1-8-16-10(9-6-15-20(3)11(9)17-8)13-4-5-21-12-18-14-7-19(12)2/h6-7H,4-5H2,1-3H3,(H,13,16,17)
• InChIKey: CJGLPWHKLHKQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.929604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3767695
• LogD (pH = 7.4): 0.3772093
• Log P: 0.3772149
• 摩尔折射率: 97.6298 cm^3
• 极化性: 30.933104 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.7
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5