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

• ChemBase编号: 665455
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12c(nc(nc1N1CCC(CC1)CCN1CCCC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)CCN2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H32N6/c1-3-6-18-22-19-17(15-21-24(19)2)20(23-18)26-13-8-16(9-14-26)7-12-25-10-4-5-11-25/h15-16H,3-14H2,1-2H3
• InChIKey: ROQJWXSTBDRWBO-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-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-methyl-6-propyl-4-{4-[2-(1-pyrrolidinyl)ethyl]-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): -0.27398866
• LogD (pH = 7.4): 0.71433616
• Log P: 3.4294262
• 摩尔折射率: 118.9885 cm^3
• 极化性: 40.8652 Å^3
• 极化表面积: 50.08 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: 2.05
• LOG S: -2.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6