6-cyclopentyl-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 792629
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12nc(nc(c1cnn2C)NCCCOc1cnccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCOc1cccnc1)C1CCCC1
• InChI: InChI=1S/C19H24N6O/c1-25-19-16(13-22-25)18(23-17(24-19)14-6-2-3-7-14)21-10-5-11-26-15-8-4-9-20-12-15/h4,8-9,12-14H,2-3,5-7,10-11H2,1H3,(H,21,23,24)
• InChIKey: FHPABAHHJKEMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[3-(pyridin-3-yloxy)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 摩尔折射率: 112.8996 cm^3
• 极化性: 38.38921 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.382736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4527156
• LogD (pH = 7.4): 2.5222616
• Log P: 2.5232425

Provided by Chembridge

• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.96