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

• ChemBase编号: 638674
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1sc2c(n1)n(nc2C)C)C)C
• InChI: InChI=1S/C14H20N6OS/c1-7(2)6-10-16-13(21-19-10)9(4)15-14-17-12-11(22-14)8(3)18-20(12)5/h7,9H,6H2,1-5H3,(H,15,17)
• InChIKey: RDKYPLCGJDXMOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.777333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0412042
• LogD (pH = 7.4): 3.0416641
• Log P: 3.041688
• 摩尔折射率: 97.9433 cm^3
• 极化性: 32.155796 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: 2.62
• LOG S: -3.77
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5