[(5-ethylpyridin-2-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 676021
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C18H22N4/c1-4-15-8-9-16(19-11-15)12-21(3)13-17-14(2)20-18-7-5-6-10-22(17)18/h5-11H,4,12-13H2,1-3H3
• InChIKey: HNSAOVBNHHWTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7994457
• LogD (pH = 7.4): 2.1891947
• Log P: 2.2985802
• 摩尔折射率: 90.5238 cm^3
• 极化性: 34.41964 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.55
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 5