[(1,5-dimethyl-1H-indol-2-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 579827
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1cc2c(n1C)ccc(c2)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H22N4/c1-12-5-6-16-14(7-12)8-15(21(16)4)10-20(3)11-17-18-9-13(2)19-17/h5-9H,10-11H2,1-4H3,(H,18,19)
• InChIKey: SWDDJHZMQNEFCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2670271
• LogD (pH = 7.4): 2.3974128
• Log P: 2.4810429
• 摩尔折射率: 86.9885 cm^3
• 极化性: 34.33592 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: 2.94
• LOG S: -2.76
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4