dimethyl[1-(5-methyl-4-phenyl-1H-imidazol-1-yl)pentan-2-yl]amine

• ChemBase编号: 685065
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1(c(c(nc1)c1ccccc1)C)CC(N(C)C)CCC
• Canonical SMILES: CCCC(N(C)C)Cn1cnc(c1C)c1ccccc1
• InChI: InChI=1S/C17H25N3/c1-5-9-16(19(3)4)12-20-13-18-17(14(20)2)15-10-7-6-8-11-15/h6-8,10-11,13,16H,5,9,12H2,1-4H3
• InChIKey: NMWGQGYQJYLICO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.08509483
• LogD (pH = 7.4): 1.6094586
• Log P: 3.7133994
• 摩尔折射率: 85.3863 cm^3
• 极化性: 34.293575 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: 3.54
• LOG S: -3.2
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6