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

• ChemBase编号: 760659
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c12c(N3CC(c4n[nH]cc4)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2n[nH]cc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7/c1-10-18-14-12(8-17-21(14)2)15(19-10)22-7-3-4-11(9-22)13-5-6-16-20-13/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,20)
• InChIKey: IRESUXOXDQSIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-(1H-pyrazol-3-yl)piperidine
• 别名: 1,6-dimethyl-4-[3-(1H-pyrazol-3-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.072895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8940601
• LogD (pH = 7.4): 2.044973
• Log P: 2.0472796
• 摩尔折射率: 97.1936 cm^3
• 极化性: 31.660513 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.52
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2