2-[2-methyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 321533
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(n(c2c1cccc2)CC(=O)N)C)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C22H28N4O/c1-15-9-10-24-18(11-15)12-16(2)25(4)13-20-17(3)26(14-22(23)27)21-8-6-5-7-19(20)21/h5-11,16H,12-14H2,1-4H3,(H2,23,27)
• InChIKey: ZOLUDCBEWSZEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.36136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5943733
• LogD (pH = 7.4): 0.60432726
• Log P: 2.8629644
• 摩尔折射率: 109.7333 cm^3
• 极化性: 43.340897 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.07
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7