2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-methyl-2-phenylacetamide

• ChemBase编号: 564589
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(c(nn2C)C)sc(n1)NC(C(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)C(c1ccccc1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H17N5OS/c1-9-12-13(20(3)19-9)18-15(22-12)17-11(14(21)16-2)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,16,21)(H,17,18)
• InChIKey: MNKJGLCNBUOYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.862418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6714199
• LogD (pH = 7.4): 1.6704553
• Log P: 1.6718892
• 摩尔折射率: 97.6542 cm^3
• 极化性: 32.761093 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4