(3R)-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 723475
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c12c(c(nc(n1)CCC)N[C@H]1CN3CC[C@H]1CC3)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2CN3CC[C@H]2CC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H24N6/c1-3-4-14-19-15(12-9-17-21(2)16(12)20-14)18-13-10-22-7-5-11(13)6-8-22/h9,11,13H,3-8,10H2,1-2H3,(H,18,19,20)/t13-/m0/s1
• InChIKey: HNXPBNHHIZAUJB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: (3R)-N-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.631836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84336793
• LogD (pH = 7.4): 0.9580131
• Log P: 1.9484767
• 摩尔折射率: 100.2359 cm^3
• 极化性: 33.495003 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4