[(1,2-dimethyl-1H-imidazol-5-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 354585
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(ncc1CNCc1c(Oc2c(C)cccc2)nccc1)C)C
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCc1cnc(n1C)C
• InChI: InChI=1S/C19H22N4O/c1-14-7-4-5-9-18(14)24-19-16(8-6-10-21-19)11-20-12-17-13-22-15(2)23(17)3/h4-10,13,20H,11-12H2,1-3H3
• InChIKey: UPMREPSMWXUDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• 别名: 1-(1,2-dimethyl-1H-imidazol-5-yl)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46512556
• LogD (pH = 7.4): 2.3668551
• Log P: 2.7948334
• 摩尔折射率: 95.5269 cm^3
• 极化性: 36.66991 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.85
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6