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

• ChemBase编号: 818147
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12nc(nc(c1cnn2C)NCCn1cccc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCn1cccc1)C1CCCC1
• InChI: InChI=1S/C17H22N6/c1-22-17-14(12-19-22)16(18-8-11-23-9-4-5-10-23)20-15(21-17)13-6-2-3-7-13/h4-5,9-10,12-13H,2-3,6-8,11H2,1H3,(H,18,20,21)
• InChIKey: ITKXYNUCAUDISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.398478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1394048
• LogD (pH = 7.4): 3.139525
• Log P: 3.1395266
• 摩尔折射率: 103.3834 cm^3
• 极化性: 34.39388 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.77
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5