{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 633675
• 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(Cc1ncccc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C21H26N4O/c1-17(2)14-24(15-18-6-4-5-11-22-18)16-21-23-12-13-25(21)19-7-9-20(26-3)10-8-19/h4-13,17H,14-16H2,1-3H3
• InChIKey: CKLMLFMWTVPYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.228764 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4351006
• LogD (pH = 7.4): 3.3753154
• Log P: 3.425878
• 摩尔折射率: 114.017 cm^3

Provided by Chembridge

• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.42