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

• ChemBase编号: 621608
• 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(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N3/c1-14(17-9-6-7-11-19-17)20(2)13-16-12-15-8-4-5-10-18(15)21(16)3/h4-12,14H,13H2,1-3H3
• InChIKey: YSHXHYIUIYENTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-indol-2-yl)methyl][1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl[(1-methylindol-2-yl)methyl][1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5054975
• LogD (pH = 7.4): 3.055339
• Log P: 3.3141186
• 摩尔折射率: 86.8888 cm^3
• 极化性: 34.990444 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: 3.01
• LOG S: -1.5
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4