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

• ChemBase编号: 769918
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCNc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-13-9-14(2)20-18(10-13)17(15(3)24-20)11-19(25)23-8-7-22-16-5-4-6-21-12-16/h4-6,9-10,12,22,24H,7-8,11H2,1-3H3,(H,23,25)
• InChIKey: IQGPKKANEZGKRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.800804
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.133231
• LogD (pH = 7.4): 2.404338
• Log P: 2.4097202
• 摩尔折射率: 102.529 cm^3
• 极化性: 39.252686 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: 1.26
• LOG S: -2.73
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6