N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 840022
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CN(Cc1ccncc1)C)C)C
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-14-15(2)23-19-5-4-17(10-18(14)19)11-22-20(25)13-24(3)12-16-6-8-21-9-7-16/h4-10,23H,11-13H2,1-3H3,(H,22,25)
• InChIKey: AOEVZKXTXKENPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N~2~-methyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.440496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80408996
• LogD (pH = 7.4): 2.0295727
• Log P: 2.1279047
• 摩尔折射率: 101.1373 cm^3
• 极化性: 39.72494 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.29
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6