2-{2-methyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]-1H-indol-1-yl}acetamide

• ChemBase编号: 422195
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(c(c2c1cccc2)CNCCNc1ncccc1C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCNc1ncccc1C
• InChI: InChI=1S/C20H25N5O/c1-14-6-5-9-23-20(14)24-11-10-22-12-17-15(2)25(13-19(21)26)18-8-4-3-7-16(17)18/h3-9,22H,10-13H2,1-2H3,(H2,21,26)(H,23,24)
• InChIKey: CHWOBNDLWCRTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{2-methyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]indol-1-yl}acetamide
• 别名: 2-{2-methyl-3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.33054
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5053451
• LogD (pH = 7.4): -0.14484161
• Log P: 1.8893402
• 摩尔折射率: 105.8263 cm^3
• 极化性: 40.854324 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.06
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 8