ethyl(methyl)[2-methyl-3-(5-methyl-4-phenyl-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 853628
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1c(c(n(c1)CC(CN(CC)C)C)C)c1ccccc1
• Canonical SMILES: CCN(CC(Cn1cnc(c1C)c1ccccc1)C)C
• InChI: InChI=1S/C17H25N3/c1-5-19(4)11-14(2)12-20-13-18-17(15(20)3)16-9-7-6-8-10-16/h6-10,13-14H,5,11-12H2,1-4H3
• InChIKey: RTDFOVBRQJDSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl)[2-methyl-3-(5-methyl-4-phenyl-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: ethyl(methyl)[2-methyl-3-(5-methyl-4-phenylimidazol-1-yl)propyl]amine
• 别名: N-ethyl-N,2-dimethyl-3-(5-methyl-4-phenyl-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9194471
• LogD (pH = 7.4): 0.49929523
• Log P: 3.2258246
• 摩尔折射率: 85.8729 cm^3
• 极化性: 34.293655 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.04
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6