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

• ChemBase编号: 614400
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12nc(nc(c1cnn2C)NCC(COC)(C)C)C1CCCC1
• Canonical SMILES: COCC(CNc1nc(nc2c1cnn2C)C1CCCC1)(C)C
• InChI: InChI=1S/C17H27N5O/c1-17(2,11-23-4)10-18-15-13-9-19-22(3)16(13)21-14(20-15)12-7-5-6-8-12/h9,12H,5-8,10-11H2,1-4H3,(H,18,20,21)
• InChIKey: YSQQWJGQZVLZIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.012796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0554743
• LogD (pH = 7.4): 3.0555968
• Log P: 3.0555983
• 摩尔折射率: 104.3071 cm^3
• 极化性: 35.2311 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 2.53
• LOG S: -3.68
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6