dimethyl({2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1-(thiophen-2-yl)ethyl})amine

• ChemBase编号: 536582
• 分子式: C16H19N3S2
• 平均质量: 317.47216
• 单一同位素质量: 317.10203962
• SMILES: c1(n(CC(c2sccc2)N(C)C)ccn1)c1c(ccs1)C
• Canonical SMILES: CN(C(c1cccs1)Cn1ccnc1c1sccc1C)C
• InChI: InChI=1S/C16H19N3S2/c1-12-6-10-21-15(12)16-17-7-8-19(16)11-13(18(2)3)14-5-4-9-20-14/h4-10,13H,11H2,1-3H3
• InChIKey: LGGQWZOVJZHENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]-1-(thiophen-2-yl)ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]-1-(thiophen-2-yl)ethyl})amine
• 别名: N,N-dimethyl-2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8392271
• LogD (pH = 7.4): 2.7481723
• Log P: 4.1095576
• 摩尔折射率: 100.134 cm^3
• 极化性: 34.883667 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.41
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5