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

• ChemBase编号: 786652
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCCNc1cccnc1
• InChI: InChI=1S/C21H26N4O/c1-14-7-8-15(2)21-20(14)18(16(3)25-21)12-19(26)24-11-5-10-23-17-6-4-9-22-13-17/h4,6-9,13,23,25H,5,10-12H2,1-3H3,(H,24,26)
• InChIKey: BXBRZGPTXRSPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(pyridin-3-yl)amino]propyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(pyridin-3-ylamino)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(3-pyridinylamino)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.886855
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.160481
• LogD (pH = 7.4): 2.463291
• Log P: 2.46968
• 摩尔折射率: 107.3944 cm^3
• 极化性: 41.098663 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 1.59
• LOG S: -3.11
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7