N-(2,6-dimethylphenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase编号: 229905
• 分子式: C13H18N2S
• 平均质量: 234.36042
• 单一同位素质量: 234.11906959
• SMILES: C1(=NC(CS1)(C)C)Nc1c(cccc1C)C
• Canonical SMILES: CC1(C)CSC(=N1)Nc1c(C)cccc1C
• InChI: InChI=1S/C13H18N2S/c1-9-6-5-7-10(2)11(9)14-12-15-13(3,4)8-16-12/h5-7H,8H2,1-4H3,(H,14,15)
• InChIKey: VJEDVPVTGUVRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,6-dimethylphenyl)-4,4-dimethyl-5H-1,3-thiazol-2-amine
• 别名: (4,4-Dimethyl-4,5-dihydro-thiazol-2-yl)-(2,6-dimethyl-phenyl)-amine

登记号

• MDL号: MFCD03476316
• PubChem SID: 164285815
• PubChem CID: 616413

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.335802
• LogD (pH = 7.4): 4.086985
• Log P: 4.1139984
• 摩尔折射率: 73.1677 cm^3
• 极化性: 27.299791 Å^3
• 极化表面积: 24.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.999

产品相关信息

• 纯度: 95%