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

• ChemBase编号: 646938
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(c1sc2c(n1)n(nc2C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H22N6OS/c1-6-21(8-11-16-12(22-19-11)7-9(2)3)15-17-14-13(23-15)10(4)18-20(14)5/h9H,6-8H2,1-5H3
• InChIKey: CINQFSHWNBKSNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5126781
• LogD (pH = 7.4): 3.5127666
• Log P: 3.5127676
• 摩尔折射率: 102.4328 cm^3
• 极化性: 33.987766 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.0
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6