4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 622043
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCS(=O)(=O)CC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C16H18N6O2S/c1-11-13-15(21(2)20-11)18-14(12-5-3-4-6-17-12)19-16(13)22-7-9-25(23,24)10-8-22/h3-6H,7-10H2,1-2H3
• InChIKey: QMPYMCASFZMFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(1,1-dioxido-4-thiomorpholinyl)-1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0843812
• LogD (pH = 7.4): 1.0850848
• Log P: 1.0850939
• 摩尔折射率: 115.7236 cm^3
• 极化性: 37.069233 Å^3
• 极化表面积: 93.87 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: 6
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.38
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 2