{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 818557
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(n(ccn1)CCOC)CN(Cc1c(cncc1)C)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1ccncc1C)C
• InChI: InChI=1S/C15H22N4O/c1-13-10-16-5-4-14(13)11-18(2)12-15-17-6-7-19(15)8-9-20-3/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: KGGYBEFTSNJYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.011090791
• LogD (pH = 7.4): 1.0029522
• Log P: 1.0662616
• 摩尔折射率: 80.3196 cm^3
• 极化性: 30.782944 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: 0.32
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7