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

• ChemBase编号: 835509
• 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)NCc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H17N5OS/c1-9-12-13(20(3)19-9)18-15(22-12)17-8-10-4-6-11(7-5-10)14(21)16-2/h4-7H,8H2,1-3H3,(H,16,21)(H,17,18)
• InChIKey: DLPUHHFLTLFWAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6390214
• LogD (pH = 7.4): 1.6395259
• Log P: 1.6395324
• 摩尔折射率: 99.0805 cm^3
• 极化性: 32.54741 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: 1.59
• LOG S: -2.86
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4