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

• ChemBase编号: 733005
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(c1sc2c(n1)n(nc2C)C)Cc1ccccc1C
• InChI: InChI=1S/C16H20N4OS/c1-11-6-4-5-7-13(11)10-20(8-9-21)16-17-15-14(22-16)12(2)18-19(15)3/h4-7,21H,8-10H2,1-3H3
• InChIKey: QQQDJQNRUNQBGT-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}[(2-methylphenyl)methyl]amino)ethan-1-ol
• IUPAC传统名: 2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}[(2-methylphenyl)methyl]amino)ethanol
• 别名: 2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)(2-methylbenzyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.574472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0237129
• LogD (pH = 7.4): 3.0238001
• Log P: 3.023801
• 摩尔折射率: 100.6737 cm^3
• 极化性: 33.924934 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.97
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5