3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 636125
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c12nc(nc(c1cnn2C)NC1CS(=O)(=O)C=C1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1C=CS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C15H19N5O2S/c1-20-15-12(8-16-20)14(17-11-6-7-23(21,22)9-11)18-13(19-15)10-4-2-3-5-10/h6-8,10-11H,2-5,9H2,1H3,(H,17,18,19)
• InChIKey: FKDXKSPMDCWSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 6-cyclopentyl-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.626706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2535088
• LogD (pH = 7.4): 1.2536023
• Log P: 1.2536035
• 摩尔折射率: 100.1 cm^3
• 极化性: 34.094242 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.21
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 3