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

• ChemBase编号: 455704
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(on1)C1CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C13H16N6OS/c1-7-10-11(19(2)17-7)16-13(21-10)14-6-5-9-15-12(20-18-9)8-3-4-8/h8H,3-6H2,1-2H3,(H,14,16)
• InChIKey: LUEDEWWQWBILBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0454776
• LogD (pH = 7.4): 2.0460227
• Log P: 2.0460296
• 摩尔折射率: 91.7715 cm^3
• 极化性: 29.541275 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: 1.01
• LOG S: -2.28
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5