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

• ChemBase编号: 554404
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(c1sc2c(n1)n(nc2C)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C17H22N4O2S/c1-4-23-14-7-5-6-13(10-14)11-21(8-9-22)17-18-16-15(24-17)12(2)19-20(16)3/h5-7,10,22H,4,8-9,11H2,1-3H3
• InChIKey: NYUQNDKBBAXFRY-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}[(3-ethoxyphenyl)methyl]amino)ethan-1-ol
• IUPAC传统名: 2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}[(3-ethoxyphenyl)methyl]amino)ethanol
• 别名: 2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)(3-ethoxybenzyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.574472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7094283
• LogD (pH = 7.4): 2.7095153
• Log P: 2.7095165
• 摩尔折射率: 106.8443 cm^3
• 极化性: 36.529476 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.17
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7