({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 334099
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: n1c(c[nH]c1C)CN(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(C)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H24N4/c1-13-17-9-16(18-13)12-20(4)11-15-8-6-5-7-14(15)10-19(2)3/h5-9H,10-12H2,1-4H3,(H,17,18)
• InChIKey: KJLOWIBNKOEEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: ({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• 别名: 1-{2-[(dimethylamino)methyl]phenyl}-N-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.4426155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1107967
• LogD (pH = 7.4): -0.07282209
• Log P: 1.666579
• 摩尔折射率: 84.6293 cm^3
• 极化性: 32.62462 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.2
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6