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

• ChemBase编号: 464704
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(no1)c1ccncc1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H15N7OS/c1-8-11-13(22(3)20-8)19-15(24-11)17-9(2)14-18-12(21-23-14)10-4-6-16-7-5-10/h4-7,9H,1-3H3,(H,17,19)
• InChIKey: LTGBJCNGGBKRTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.79

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.776789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2730892
• LogD (pH = 7.4): 2.2740898
• Log P: 2.2741206
• 摩尔折射率: 112.7966 cm^3
• 极化性: 34.234158 Å^3
• 极化表面积: 94.55 Å^2