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

• ChemBase编号: 501520
• 分子式: C13H18N8
• 平均质量: 286.33562
• 单一同位素质量: 286.16544262
• SMILES: c12c(c(nc(n1)CC)NC(c1nc([nH]n1)C)C)cnn2C
• Canonical SMILES: CCc1nc(NC(c2n[nH]c(n2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H18N8/c1-5-10-17-12(9-6-14-21(4)13(9)18-10)15-7(2)11-16-8(3)19-20-11/h6-7H,5H2,1-4H3,(H,15,17,18)(H,16,19,20)
• InChIKey: HOTGARAEGCRJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6476402
• LogD (pH = 7.4): 1.7649212
• Log P: 1.7766438
• 摩尔折射率: 93.584 cm^3
• 极化性: 29.681435 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.76
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4