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

• ChemBase编号: 643443
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c12c(nc(nc1N1CCC(CC1)CCn1nccc1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)CCn2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H27N7/c1-3-5-17-22-18-16(14-21-24(18)2)19(23-17)25-11-6-15(7-12-25)8-13-26-10-4-9-20-26/h4,9-10,14-15H,3,5-8,11-13H2,1-2H3
• InChIKey: RETRYEYSQZDKLE-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-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-methyl-6-propyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-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): 3.0896337
• LogD (pH = 7.4): 3.1895041
• Log P: 3.1909397
• 摩尔折射率: 126.4208 cm^3
• 极化性: 39.019997 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -5.61
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6