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

• ChemBase编号: 642007
• 分子式: C12H16N6O2S
• 平均质量: 308.35944
• 单一同位素质量: 308.10554478
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H16N6O2S/c1-7-10-11(18(2)16-7)15-12(21-10)13-6-9-14-8(17-20-9)4-5-19-3/h4-6H2,1-3H3,(H,13,15)
• InChIKey: IRHKXVJESQQAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-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-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-{[3-(2-methoxyethyl)-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: 12.294561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.100762
• LogD (pH = 7.4): 1.101251
• Log P: 1.1012627
• 摩尔折射率: 90.8257 cm^3
• 极化性: 29.242134 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.19
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6