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

• ChemBase编号: 553920
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C21H26N4O/c1-16-9-10-22-18(13-16)14-17(2)24(3)15-21-23-11-12-25(21)19-5-7-20(26-4)8-6-19/h5-13,17H,14-15H2,1-4H3
• InChIKey: VCZYWWUPCJMBAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2891275
• LogD (pH = 7.4): 2.9470382
• Log P: 3.348584
• 摩尔折射率: 114.4322 cm^3
• 极化性: 41.07156 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: 3.16
• LOG S: -2.15
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7