1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 528856
• 分子式: C16H21N9O
• 平均质量: 355.39764
• 单一同位素质量: 355.18690634
• SMILES: c12c(nc(nc1N1CCN(C(=O)c3nc[nH]n3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCN(CC2)C(=O)c2n[nH]cn2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H21N9O/c1-10(2)12-20-14-11(8-19-23(14)3)15(21-12)24-4-6-25(7-5-24)16(26)13-17-9-18-22-13/h8-10H,4-7H2,1-3H3,(H,17,18,22)
• InChIKey: TXFVSISXJQGFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 6-isopropyl-1-methyl-4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.226349
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4959116
• LogD (pH = 7.4): 1.5087541
• Log P: 1.5689446
• 摩尔折射率: 109.9881 cm^3
• 极化性: 35.610725 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.97
• LOG S: -1.42
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3