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

• ChemBase编号: 821948
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(c2n(ccn2)C)n(CC(c2c(ccs2)C)N(C)C)ccn1
• Canonical SMILES: CN(C(c1sccc1C)Cn1ccnc1c1nccn1C)C
• InChI: InChI=1S/C16H21N5S/c1-12-5-10-22-14(12)13(19(2)3)11-21-9-7-18-16(21)15-17-6-8-20(15)4/h5-10,13H,11H2,1-4H3
• InChIKey: MPEKDVJLWYZGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49129742
• LogD (pH = 7.4): 1.2115676
• Log P: 2.8151605
• 摩尔折射率: 111.061 cm^3
• 极化性: 34.12598 Å^3
• 极化表面积: 38.88 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: 2.99
• LOG S: -3.05
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5