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

• ChemBase编号: 451346
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [nH]1c(c(c2c1ccc(c2)OC)C)CNCc1c(N2CCOCC2)nccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-18-12-17(26-2)5-6-19(18)24-20(15)14-22-13-16-4-3-7-23-21(16)25-8-10-27-11-9-25/h3-7,12,22,24H,8-11,13-14H2,1-2H3
• InChIKey: UVUDGMJYEJRBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: 1-(5-methoxy-3-methyl-1H-indol-2-yl)-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 17.047436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3093978
• LogD (pH = 7.4): 2.0775073
• Log P: 2.8969095
• 摩尔折射率: 108.0467 cm^3
• 极化性: 42.193115 Å^3
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 5