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

• ChemBase编号: 742737
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C22H28N4O/c1-14-6-7-20(25-13-14)23-8-5-9-24-21(27)12-18-17(4)26-22-16(3)10-15(2)11-19(18)22/h6-7,10-11,13,26H,5,8-9,12H2,1-4H3,(H,23,25)(H,24,27)
• InChIKey: KSEAGAJIAZSVHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.917346
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3582852
• LogD (pH = 7.4): 3.4305468
• Log P: 3.577559
• 摩尔折射率: 112.7491 cm^3
• 极化性: 42.864098 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: 3.49
• LOG S: -4.84
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7