[(1,2-dimethyl-1H-indol-3-yl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 709354
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(N2CCOCC2)nccc1)C)C
• Canonical SMILES: Cn1c(C)c(c2c1cccc2)CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C21H26N4O/c1-16-19(18-7-3-4-8-20(18)24(16)2)15-22-14-17-6-5-9-23-21(17)25-10-12-26-13-11-25/h3-9,22H,10-15H2,1-2H3
• InChIKey: BLIYSPGUJQLQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-indol-3-yl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1,2-dimethylindol-3-yl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: 1-(1,2-dimethyl-1H-indol-3-yl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11100822
• LogD (pH = 7.4): 1.7707417
• Log P: 3.0443957
• 摩尔折射率: 106.7112 cm^3
• 极化性: 41.46021 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5