[(5-ethylpyridin-2-yl)methyl](methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 634058
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(n(ccn1)CCC)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C16H24N4/c1-4-9-20-10-8-17-16(20)13-19(3)12-15-7-6-14(5-2)11-18-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3
• InChIKey: VUCFTZDOZIYBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl)[(1-propylimidazol-2-yl)methyl]amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8373505
• LogD (pH = 7.4): 2.4962668
• Log P: 2.518608
• 摩尔折射率: 82.6275 cm^3
• 极化性: 31.9469 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.01
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7