[(5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 731514
• 分子式: C16H20N4S2
• 平均质量: 332.4868
• 单一同位素质量: 332.11293866
• SMILES: c1(sc(nc1C)C)Cn1c(c2scc(c2)CN(C)C)ncc1
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1Cc1sc(nc1C)C)C
• InChI: InChI=1S/C16H20N4S2/c1-11-15(22-12(2)18-11)9-20-6-5-17-16(20)14-7-13(10-21-14)8-19(3)4/h5-7,10H,8-9H2,1-4H3
• InChIKey: BBGLQWBZQWLKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39764902
• LogD (pH = 7.4): 1.5072032
• Log P: 2.591907
• 摩尔折射率: 103.081 cm^3
• 极化性: 35.76834 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 1.98
• LOG S: -2.31
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5