1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 350188
• 分子式: C14H16N8O2
• 平均质量: 328.32924
• 单一同位素质量: 328.13962179
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(nc3c2cn[nH]3)N)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)(C(=O)O)n2cccn2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C14H16N8O2/c15-13-18-10-9(8-16-20-10)11(19-13)21-6-2-14(3-7-21,12(23)24)22-5-1-4-17-22/h1,4-5,8H,2-3,6-7H2,(H,23,24)(H3,15,16,18,19,20)
• InChIKey: OMCWTYDQAHYOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4012175
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.1244051
• LogD (pH = 7.4): -3.2692375
• Log P: -1.9825304
• 摩尔折射率: 98.6273 cm^3
• 极化性: 31.799479 Å^3
• 极化表面积: 138.84 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: 3
• Log P: -0.51
• LOG S: -2.07
• 极化表面积: 138.84 Å^2
• 可自由旋转的化学键: 3