[(1,2-dimethyl-1H-imidazol-5-yl)methyl]({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 481075
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(ncc1CNCc1c(Oc2c(cccc2C)C)nccc1)C)C
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNCc1cnc(n1C)C)C
• InChI: InChI=1S/C20H24N4O/c1-14-7-5-8-15(2)19(14)25-20-17(9-6-10-22-20)11-21-12-18-13-23-16(3)24(18)4/h5-10,13,21H,11-12H2,1-4H3
• InChIKey: BTORZHQZWYFJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl]({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl]({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl})amine
• 别名: 1-(1,2-dimethyl-1H-imidazol-5-yl)-N-{[2-(2,6-dimethylphenoxy)-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): 0.97864527
• LogD (pH = 7.4): 2.880331
• Log P: 3.3082547
• 摩尔折射率: 100.5681 cm^3
• 极化性: 38.436745 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: 2.38
• LOG S: -4.24
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6