[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 575187
• 分子式: C17H28N4O3S2
• 平均质量: 400.55922
• 单一同位素质量: 400.16028278
• SMILES: c1(n(c(cn1)CN(C(c1nc(sc1C)C)C)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H28N4O3S2/c1-12(16-13(2)25-14(3)19-16)20(4)11-15-10-18-17(26(6,22)23)21(15)8-7-9-24-5/h10,12H,7-9,11H2,1-6H3
• InChIKey: DXTQQSQZMNEKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl})methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2195817
• LogD (pH = 7.4): 1.2790072
• Log P: 1.2798201
• 摩尔折射率: 105.0052 cm^3
• 极化性: 40.954445 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: -0.86
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7