N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide

• ChemBase编号: 522223
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCN(C1CN(CC1)C)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCN(C1CCN(C1)C)C
• InChI: InChI=1S/C21H32N4O/c1-5-19-15(2)18-12-16(6-7-20(18)23-19)13-22-21(26)9-11-25(4)17-8-10-24(3)14-17/h6-7,12,17,23H,5,8-11,13-14H2,1-4H3,(H,22,26)
• InChIKey: FZBWHHPYFCZTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 16.088058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3734798
• LogD (pH = 7.4): 0.07632535
• Log P: 2.3474855
• 摩尔折射率: 108.4907 cm^3
• 极化性: 42.885693 Å^3
• 极化表面积: 51.37 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: 2.18
• LOG S: -3.66
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 7