3-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 682049
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c12nc(nc(c1cnn2C)NCC1CS(=O)(=O)CC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1CCS(=O)(=O)C1)c1cccnc1
• InChI: InChI=1S/C16H18N6O2S/c1-22-16-13(9-19-22)15(18-7-11-4-6-25(23,24)10-11)20-14(21-16)12-3-2-5-17-8-12/h2-3,5,8-9,11H,4,6-7,10H2,1H3,(H,18,20,21)
• InChIKey: FJWBUIJYXYNSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.987253
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.10344149
• LogD (pH = 7.4): 0.111541085
• Log P: 0.11164554
• 摩尔折射率: 117.6157 cm^3
• 极化性: 37.14111 Å^3
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.21
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 4