[(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 656945
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1n(c(nc1)C)C)C
• Canonical SMILES: CN(Cc1cnc(n1C)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C17H22N4/c1-12-15-7-5-6-8-16(15)19-17(12)11-20(3)10-14-9-18-13(2)21(14)4/h5-9,19H,10-11H2,1-4H3
• InChIKey: KKHCYZKZGYPUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl](methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-(1,2-dimethyl-1H-imidazol-5-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25939173
• LogD (pH = 7.4): 1.893288
• Log P: 2.3195722
• 摩尔折射率: 87.3882 cm^3
• 极化性: 34.33438 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.86
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4