(butan-2-yl)[(2-methyl-1H-imidazol-4-yl)methyl][(4-methylphenyl)methyl]amine

• ChemBase编号: 420329
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1c(c[nH]c1C)CN(Cc1ccc(cc1)C)C(CC)C
• Canonical SMILES: CCC(N(Cc1c[nH]c(n1)C)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C17H25N3/c1-5-14(3)20(12-17-10-18-15(4)19-17)11-16-8-6-13(2)7-9-16/h6-10,14H,5,11-12H2,1-4H3,(H,18,19)
• InChIKey: MOPYQLMODYTHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(2-methyl-1H-imidazol-4-yl)methyl][(4-methylphenyl)methyl]amine
• IUPAC传统名: [(2-methyl-1H-imidazol-4-yl)methyl][(4-methylphenyl)methyl]sec-butylamine
• 别名: N-(4-methylbenzyl)-N-[(2-methyl-1H-imidazol-4-yl)methyl]butan-2-amine

理论计算性质

JChem

• Acid pKa: 13.44232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9611097
• LogD (pH = 7.4): 2.6001132
• Log P: 3.534509
• 摩尔折射率: 84.8192 cm^3
• 极化性: 32.87511 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.71
• LOG S: -3.34
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6