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

• ChemBase编号: 329888
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c(c(c2c1cccc2)C)CNCc1c(N2CCOCC2)nccc1
• Canonical SMILES: Cc1c(CNCc2cccnc2N2CCOCC2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O/c1-15-17-6-2-3-7-18(17)23-19(15)14-21-13-16-5-4-8-22-20(16)24-9-11-25-12-10-24/h2-8,21,23H,9-14H2,1H3
• InChIKey: ZIFWAZNFRICNGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.771376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4832995
• LogD (pH = 7.4): 2.2523777
• Log P: 3.0545807
• 摩尔折射率: 101.5835 cm^3
• 极化性: 39.699654 Å^3

Provided by Chembridge

• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.44