3-methyl-N-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

• ChemBase编号: 829787
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1sccc1C
• InChI: InChI=1S/C16H18N4S/c1-12-4-10-21-15(12)16-19-7-9-20(16)8-6-18-14-3-5-17-11-13(14)2/h3-5,7,9-11H,6,8H2,1-2H3,(H,17,18)
• InChIKey: MUCGLINZNNHYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine
• IUPAC传统名: 3-methyl-N-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}pyridin-4-amine
• 别名: 3-methyl-N-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}pyridin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.708918
• LogD (pH = 7.4): 2.026893
• Log P: 2.9640396
• 摩尔折射率: 98.1093 cm^3
• 极化性: 33.028748 Å^3
• 极化表面积: 42.74 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: 1
• Log P: 2.89
• LOG S: -3.84
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5