4-{[(dimethyl-1,3-thiazol-5-yl)methyl](methyl)amino}-2-methylbutan-2-ol

• ChemBase编号: 766633
• 分子式: C12H22N2OS
• 平均质量: 242.38088
• 单一同位素质量: 242.14528433
• SMILES: c1(sc(nc1C)C)CN(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1sc(nc1C)C)CCC(O)(C)C
• InChI: InChI=1S/C12H22N2OS/c1-9-11(16-10(2)13-9)8-14(5)7-6-12(3,4)15/h15H,6-8H2,1-5H3
• InChIKey: LZGQSCTWZOKEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(dimethyl-1,3-thiazol-5-yl)methyl](methyl)amino}-2-methylbutan-2-ol
• IUPAC传统名: 4-{[(dimethyl-1,3-thiazol-5-yl)methyl](methyl)amino}-2-methylbutan-2-ol
• 别名: 4-[[(2,4-dimethyl-1,3-thiazol-5-yl)methyl](methyl)amino]-2-methylbutan-2-ol

理论计算性质

JChem

• Acid pKa: 15.355156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.855171
• LogD (pH = 7.4): -0.10538914
• Log P: 1.0273191
• 摩尔折射率: 68.8401 cm^3
• 极化性: 26.655758 Å^3
• 极化表面积: 36.36 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: 1.47
• LOG S: -1.22
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5