methyl[(5-methyl-1H-indol-3-yl)methyl][(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 395109
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cc(C)cc2)Cc1ncccc1C
• InChI: InChI=1S/C18H21N3/c1-13-6-7-17-16(9-13)15(10-20-17)11-21(3)12-18-14(2)5-4-8-19-18/h4-10,20H,11-12H2,1-3H3
• InChIKey: UYAMZDMQOITUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.234749
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4047989
• LogD (pH = 7.4): 3.1208196
• Log P: 3.62852
• 摩尔折射率: 87.7031 cm^3
• 极化性: 34.9118 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