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

• ChemBase编号: 377818
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H23N5OS/c1-10-13-14(19(3)18-10)17-15(22-13)20-9-5-4-6-12(20)7-8-16-11(2)21/h12H,4-9H2,1-3H3,(H,16,21)
• InChIKey: UTWKXPISVOXABM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4678727
• LogD (pH = 7.4): 1.4679633
• Log P: 1.4679644
• 摩尔折射率: 98.7988 cm^3
• 极化性: 33.504177 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4