N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 430702
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCNc1ccncc1C
• InChI: InChI=1S/C21H26N4O/c1-13-9-14(2)21-18(10-13)17(16(4)25-21)11-20(26)24-8-7-23-19-5-6-22-12-15(19)3/h5-6,9-10,12,25H,7-8,11H2,1-4H3,(H,22,23)(H,24,26)
• InChIKey: PTUZSUCLNAISJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.8239
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9385585
• LogD (pH = 7.4): 1.990936
• Log P: 2.9231417
• 摩尔折射率: 107.5702 cm^3
• 极化性: 41.014908 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.46
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6