1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 776045
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c12c(nc(nc1N1CCC(N3CCCC3)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCC(CC2)N2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6/c1-3-15-19-16-14(12-18-21(16)2)17(20-15)23-10-6-13(7-11-23)22-8-4-5-9-22/h12-13H,3-11H2,1-2H3
• InChIKey: DFAHQKIQTCEMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)piperidine
• 别名: 6-ethyl-1-methyl-4-[4-(1-pyrrolidinyl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4103441
• LogD (pH = 7.4): -0.24512824
• Log P: 2.2336333
• 摩尔折射率: 104.8915 cm^3
• 极化性: 35.336823 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.2
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3