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

• ChemBase编号: 756822
• 分子式: C12H21N5OS
• 平均质量: 283.39304
• 单一同位素质量: 283.14668132
• SMILES: c12nc(sc1c(nn2C)C)N(CCN(C)C)CCO
• Canonical SMILES: OCCN(c1nc2c(s1)c(nn2C)C)CCN(C)C
• InChI: InChI=1S/C12H21N5OS/c1-9-10-11(16(4)14-9)13-12(19-10)17(7-8-18)6-5-15(2)3/h18H,5-8H2,1-4H3
• InChIKey: STCZANOLJQTCNU-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-(dimethylamino)ethyl]amino)ethan-1-ol
• IUPAC传统名: 2-{[2-(dimethylamino)ethyl]({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl})amino}ethanol
• 别名: 2-[[2-(dimethylamino)ethyl](1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.575085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1238632
• LogD (pH = 7.4): -0.3852427
• Log P: 0.80455124
• 摩尔折射率: 89.039 cm^3
• 极化性: 29.641058 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -0.82
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6