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

• ChemBase编号: 688827
• 分子式: C14H14N6OS2
• 平均质量: 346.43056
• 单一同位素质量: 346.0670511
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)Cc1cccs1)C
• InChI: InChI=1S/C14H14N6OS2/c1-8-12-13(20(2)18-8)17-14(23-12)15-7-11-16-10(19-21-11)6-9-4-3-5-22-9/h3-5H,6-7H2,1-2H3,(H,15,17)
• InChIKey: JMRUCHBGQHLOFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8567662
• LogD (pH = 7.4): 2.8572552
• Log P: 2.857267
• 摩尔折射率: 101.2847 cm^3
• 极化性: 33.08705 Å^3
• 极化表面积: 81.66 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: 2.32
• LOG S: -3.71
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5