methyl[(1-methyl-1H-indol-2-yl)methyl][(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 533025
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: c1(n(c2c(c1)cccc2)C)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1cc2c(n1C)cccc2)Cc1ccncc1C
• InChI: InChI=1S/C18H21N3/c1-14-11-19-9-8-16(14)12-20(2)13-17-10-15-6-4-5-7-18(15)21(17)3/h4-11H,12-13H2,1-3H3
• InChIKey: QYHLGFBDEYUIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-indol-2-yl)methyl][(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-methylindol-2-yl)methyl][(3-methylpyridin-4-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-indol-2-yl)-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6283416
• LogD (pH = 7.4): 2.4022982
• Log P: 3.1773038
• 摩尔折射率: 87.9583 cm^3
• 极化性: 34.90836 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.15
• LOG S: -1.62
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4