N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 610950
• 分子式: C11H14N6O2S
• 平均质量: 294.33286
• 单一同位素质量: 294.08989472
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H14N6O2S/c1-6-9-10(17(2)15-6)14-11(20-9)12-4-8-13-7(5-18-3)16-19-8/h4-5H2,1-3H3,(H,12,14)
• InChIKey: DHJOAHWQEMHMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.294483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90998167
• LogD (pH = 7.4): 0.91047066
• Log P: 0.91048235
• 摩尔折射率: 86.1263 cm^3
• 极化性: 27.492565 Å^3
• 极化表面积: 90.89 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.95
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5