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

• ChemBase编号: 747376
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(n(ccn1)CCOC)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C17H26N4O/c1-15(2)12-20(13-16-6-4-5-7-18-16)14-17-19-8-9-21(17)10-11-22-3/h4-9,15H,10-14H2,1-3H3
• InChIKey: MFWIDBYBGALLNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9672833
• LogD (pH = 7.4): 1.8324158
• Log P: 1.8786154
• 摩尔折射率: 88.5004 cm^3
• 极化性: 34.546757 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -0.24
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9