N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 717111
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H24N4O/c1-3-24(4-2)20-15(8-7-11-21-20)13-23-19(25)12-16-14-22-18-10-6-5-9-17(16)18/h5-11,14,22H,3-4,12-13H2,1-2H3,(H,23,25)
• InChIKey: GLPTXNSWEJMOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(1H-indol-3-yl)acetamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.496392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3475509
• LogD (pH = 7.4): 3.0246887
• Log P: 3.0494075
• 摩尔折射率: 101.866 cm^3
• 极化性: 39.489403 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4