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

• ChemBase编号: 859716
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: c1(cn(c2c1cccc2)C)CN(C(c1ncccc1)C)C
• Canonical SMILES: CC(N(Cc1cn(c2c1cccc2)C)C)c1ccccn1
• InChI: InChI=1S/C18H21N3/c1-14(17-9-6-7-11-19-17)20(2)12-15-13-21(3)18-10-5-4-8-16(15)18/h4-11,13-14H,12H2,1-3H3
• InChIKey: ANPURGBUJMGHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-indol-3-yl)methyl][1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl[(1-methylindol-3-yl)methyl][1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(1-methyl-1H-indol-3-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): 1.0462538
• LogD (pH = 7.4): 2.7918134
• Log P: 3.3941174
• 摩尔折射率: 87.0113 cm^3
• 极化性: 34.990246 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