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

• ChemBase编号: 469876
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c12nc(nc(c1cnn2C)NC1CN2CCC1CC2)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CN2CCC1CC2)C1CCCC1
• InChI: InChI=1S/C18H26N6/c1-23-18-14(10-19-23)17(21-16(22-18)13-4-2-3-5-13)20-15-11-24-8-6-12(15)7-9-24/h10,12-13,15H,2-9,11H2,1H3,(H,20,21,22)
• InChIKey: DWJXMKRUKGAMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.598734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34334671
• LogD (pH = 7.4): 1.4472151
• Log P: 2.4349432
• 摩尔折射率: 107.6092 cm^3
• 极化性: 36.44945 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.37
• LOG S: -3.56
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3