[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 853595
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C15H20N6/c1-4-20-11-16-18-15(20)10-19(3)9-13-12(2)17-14-7-5-6-8-21(13)14/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: ZGBNRCQGESINJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86404306
• LogD (pH = 7.4): 0.017075779
• Log P: 0.05151939
• 摩尔折射率: 85.704 cm^3
• 极化性: 31.22796 Å^3
• 极化表面积: 51.25 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: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.65
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4