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

• ChemBase编号: 778084
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: S1(=O)(=O)CC(Nc2c3c(nc(n2)COC)n(nc3)C)C=C1
• Canonical SMILES: COCc1nc(NC2C=CS(=O)(=O)C2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H15N5O3S/c1-17-12-9(5-13-17)11(15-10(16-12)6-20-2)14-8-3-4-21(18,19)7-8/h3-5,8H,6-7H2,1-2H3,(H,14,15,16)
• InChIKey: JASUTVCHCBHRFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626675
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5316536
• LogD (pH = 7.4): -0.5316421
• Log P: -0.5316419
• 摩尔折射率: 89.9522 cm^3
• 极化性: 30.119102 Å^3
• 极化表面积: 99.0 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: -0.97
• LOG S: -1.74
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 4