[2-(2-methyl-1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 113760
• 分子式: C17H19N3
• 平均质量: 265.35286
• 单一同位素质量: 265.15789762
• SMILES: [nH]1c(c(c2c1cccc2)CCNCc1cnccc1)C
• Canonical SMILES: Cc1[nH]c2c(c1CCNCc1cccnc1)cccc2
• InChI: InChI=1S/C17H19N3/c1-13-15(16-6-2-3-7-17(16)20-13)8-10-19-12-14-5-4-9-18-11-14/h2-7,9,11,19-20H,8,10,12H2,1H3
• InChIKey: KEHHLMSMHNICBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-methyl-1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [2-(2-methyl-1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine
• 别名: [2-(2-Methyl-1H-indol-3-yl)ethyl](pyridin-3-ylmethyl)amine dihydrochloride

登记号

• PubChem SID: 162106941
• PubChem CID: 2049800

理论计算性质

• Acid pKa: 17.283382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5617166
• LogD (pH = 7.4): 0.4624379
• Log P: 2.6253798
• 摩尔折射率: 82.7529 cm^3
• 极化性: 33.06387 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.954

产品相关信息

• 纯度: 95+%
• 成盐信息: 2 HCl