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

• ChemBase编号: 447155
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: S1(=O)(=O)CC(Nc2c3c(nc(n2)CCc2ccccc2)n(nc3)C)C=C1
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H19N5O2S/c1-23-18-15(11-19-23)17(20-14-9-10-26(24,25)12-14)21-16(22-18)8-7-13-5-3-2-4-6-13/h2-6,9-11,14H,7-8,12H2,1H3,(H,20,21,22)
• InChIKey: NSFKWCPFALEDCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9241455
• LogD (pH = 7.4): 1.9242827
• Log P: 1.9242845
• 摩尔折射率: 112.8217 cm^3
• 极化性: 38.79031 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.07
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5