N-[2-(benzyloxy)ethyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 435494
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12nc(nc(c1cnn2C)NCCOCc1ccccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCOCc1ccccc1)C1CCCC1
• InChI: InChI=1S/C20H25N5O/c1-25-20-17(13-22-25)19(23-18(24-20)16-9-5-6-10-16)21-11-12-26-14-15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12,14H2,1H3,(H,21,23,24)
• InChIKey: AXVWRVKVGFWNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(benzyloxy)ethyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.908667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6919658
• LogD (pH = 7.4): 3.6920843
• Log P: 3.6920857
• 摩尔折射率: 115.295 cm^3
• 极化性: 39.29744 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.29
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7