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

• ChemBase编号: 657168
• 分子式: C15H19N9O2
• 平均质量: 357.37046
• 单一同位素质量: 357.16617089
• SMILES: c12c(nc(nc1N1CCN(C(=O)c3nc[nH]n3)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCN(CC2)C(=O)c2n[nH]cn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N9O2/c1-22-13-10(7-18-22)14(20-11(19-13)8-26-2)23-3-5-24(6-4-23)15(25)12-16-9-17-21-12/h7,9H,3-6,8H2,1-2H3,(H,16,17,21)
• InChIKey: UOURFTCSBOECEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 6-(methoxymethyl)-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: 8.226202
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.152208
• LogD (pH = 7.4): 0.094532505
• Log P: 0.15374331
• 摩尔折射率: 107.2401 cm^3
• 极化性: 34.59135 Å^3
• 极化表面积: 117.95 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: 7
• 质子供体: 1
• Log P: -3.01
• LOG S: -0.55
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 4