1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 601461
• 分子式: C15H21N9
• 平均质量: 327.38754
• 单一同位素质量: 327.19199172
• SMILES: c12c(nc(nc1N1CCC(c3nnn[nH]3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)c2nnn[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N9/c1-3-4-12-17-14-11(9-16-23(14)2)15(18-12)24-7-5-10(6-8-24)13-19-21-22-20-13/h9-10H,3-8H2,1-2H3,(H,19,20,21,22)
• InChIKey: PXJIPTNKUKINGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 1-methyl-6-propyl-4-[4-(1H-tetrazol-5-yl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 5.2359195
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2593288
• LogD (pH = 7.4): 0.4760721
• Log P: 1.4019966
• 摩尔折射率: 104.9979 cm^3
• 极化性: 33.631462 Å^3
• 极化表面积: 101.3 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.64
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4