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

• ChemBase编号: 366614
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(nc(nc1N1CCS(=O)(=O)CC1)CCc1ccccc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H21N5O2S/c1-22-17-15(13-19-22)18(23-9-11-26(24,25)12-10-23)21-16(20-17)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
• InChIKey: GBVIQPDHKCCKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(1,1-dioxido-4-thiomorpholinyl)-1-methyl-6-(2-phenylethyl)-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): 2.0289457
• LogD (pH = 7.4): 2.1128542
• Log P: 2.114037
• 摩尔折射率: 112.1972 cm^3
• 极化性: 39.03431 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.1
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4