4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 404121
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c12c(nc(nc1N1CCS(=O)(=O)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCS(=O)(=O)CC1)C1CCCC1
• InChI: InChI=1S/C15H21N5O2S/c1-19-14-12(10-16-19)15(20-6-8-23(21,22)9-7-20)18-13(17-14)11-4-2-3-5-11/h10-11H,2-9H2,1H3
• InChIKey: OLVCRQXEGAJZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 6-cyclopentyl-4-(1,1-dioxidothiomorpholin-4-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.393623
• LogD (pH = 7.4): 1.4426928
• Log P: 1.4433559
• 摩尔折射率: 99.4755 cm^3
• 极化性: 34.340584 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.84
• LOG S: -3.08
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 2