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

• ChemBase编号: 407092
• 分子式: C15H21N3
• 平均质量: 243.34734
• 单一同位素质量: 243.17354769
• SMILES: n1c([nH]cc1C)CN(CCc1c(C)cccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)CCc1ccccc1C
• InChI: InChI=1S/C15H21N3/c1-12-6-4-5-7-14(12)8-9-18(3)11-15-16-10-13(2)17-15/h4-7,10H,8-9,11H2,1-3H3,(H,16,17)
• InChIKey: SHECMVAQZVLBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][2-(2-methylphenyl)ethyl]amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl][2-(2-methylphenyl)ethyl]amine
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylphenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.010848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45344198
• LogD (pH = 7.4): 2.100346
• Log P: 2.5272648
• 摩尔折射率: 75.8828 cm^3
• 极化性: 29.107935 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.71
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5