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

• ChemBase编号: 544748
• 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(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1nccn1c1ccc(cc1)OC)Cc1ccncc1)C
• InChI: InChI=1S/C21H26N4O/c1-4-17(2)24(15-18-9-11-22-12-10-18)16-21-23-13-14-25(21)19-5-7-20(26-3)8-6-19/h5-14,17H,4,15-16H2,1-3H3
• InChIKey: IMKQGOFFTFYIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5864161
• LogD (pH = 7.4): 3.1150687
• Log P: 3.3960083
• 摩尔折射率: 114.4864 cm^3
• 极化性: 41.22763 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.35
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8