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

• ChemBase编号: 382996
• 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)NCCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C11H14N6O2S/c1-6-8-9(17(3)14-6)13-11(20-8)12-4-5-18-10-7(2)15-19-16-10/h4-5H2,1-3H3,(H,12,13)
• InChIKey: FOMBZMPNRNQUAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7989388
• LogD (pH = 7.4): 0.79945886
• Log P: 0.79946554
• 摩尔折射率: 86.3206 cm^3
• 极化性: 27.415186 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: 1.55
• LOG S: -2.67
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5