2-[2-methyl-3-({[4-(pyridin-2-yl)butyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 585939
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(c(c2c1cccc2)CNCCCCc1ncccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCCc1ccccn1
• InChI: InChI=1S/C21H26N4O/c1-16-19(14-23-12-6-4-8-17-9-5-7-13-24-17)18-10-2-3-11-20(18)25(16)15-21(22)26/h2-3,5,7,9-11,13,23H,4,6,8,12,14-15H2,1H3,(H2,22,26)
• InChIKey: UQRYXMCDOIFOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[4-(pyridin-2-yl)butyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[4-(pyridin-2-yl)butyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-(2-methyl-3-{[(4-pyridin-2-ylbutyl)amino]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.32305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2736197
• LogD (pH = 7.4): -0.33006698
• Log P: 2.28315
• 摩尔折射率: 104.3346 cm^3
• 极化性: 41.576588 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.65
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 9