[(3,7-dimethyl-1H-indol-2-yl)methyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 834622
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: c1([nH]c2c(c1C)cccc2C)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2C)Cc1ccccn1
• InChI: InChI=1S/C18H21N3/c1-13-7-6-9-16-14(2)17(20-18(13)16)12-21(3)11-15-8-4-5-10-19-15/h4-10,20H,11-12H2,1-3H3
• InChIKey: FKLZKPZYJGPKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,7-dimethyl-1H-indol-2-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(3,7-dimethyl-1H-indol-2-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(3,7-dimethyl-1H-indol-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 17.09192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8867139
• LogD (pH = 7.4): 3.3515096
• Log P: 3.548521
• 摩尔折射率: 87.5806 cm^3
• 极化性: 34.912212 Å^3
• 极化表面积: 31.92 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: 3.2
• LOG S: -1.66
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4