2-[methyl(pyridin-3-ylmethyl)amino]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 406375
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CN(Cc1cnccc1)C)C
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H26N4O/c1-14-8-18(21-19(9-14)15(2)16(3)24-21)11-23-20(26)13-25(4)12-17-6-5-7-22-10-17/h5-10,24H,11-13H2,1-4H3,(H,23,26)
• InChIKey: DKVZXQLWQRGEEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.49536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4340187
• LogD (pH = 7.4): 2.565369
• Log P: 2.6413262
• 摩尔折射率: 106.1785 cm^3
• 极化性: 41.491253 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: 2.96
• LOG S: -2.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6