1,6-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 698115
• 分子式: C11H15N9
• 平均质量: 273.2971
• 单一同位素质量: 273.14504153
• SMILES: c12c(c(nc(n1)C)NCCCc1nnn[nH]1)cnn2C
• Canonical SMILES: Cc1nc(NCCCc2nnn[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C11H15N9/c1-7-14-10(8-6-13-20(2)11(8)15-7)12-5-3-4-9-16-18-19-17-9/h6H,3-5H2,1-2H3,(H,12,14,15)(H,16,17,18,19)
• InChIKey: NVIMFENPOUVGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[3-(1H-tetrazol-5-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 5.070334
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.34120762
• LogD (pH = 7.4): -1.2913449
• Log P: 0.1949094
• 摩尔折射率: 88.6923 cm^3
• 极化性: 27.021294 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.08
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 5