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

• ChemBase编号: 821504
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(c(c2c1cccc2)CNC(c1nccc(c1)C)CC)C)CC(=O)N
• Canonical SMILES: CCC(c1nccc(c1)C)NCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C21H26N4O/c1-4-18(19-11-14(2)9-10-23-19)24-12-17-15(3)25(13-21(22)26)20-8-6-5-7-16(17)20/h5-11,18,24H,4,12-13H2,1-3H3,(H2,22,26)
• InChIKey: AIMYYJKPEFOZDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.957927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1920285
• LogD (pH = 7.4): 1.8931191
• Log P: 2.9176154
• 摩尔折射率: 104.3383 cm^3
• 极化性: 41.571327 Å^3
• 极化表面积: 72.94 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: 2
• Log P: 2.06
• LOG S: -2.22
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7