3-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 766450
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cn(c2c1cccc2)CCC(=O)N)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O/c1-2-23(13-16-7-10-22-11-8-16)14-17-15-24(12-9-20(21)25)19-6-4-3-5-18(17)19/h3-8,10-11,15H,2,9,12-14H2,1H3,(H2,21,25)
• InChIKey: VKBHAZPULOLCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.470686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0956227
• LogD (pH = 7.4): 0.57186633
• Log P: 2.0087428
• 摩尔折射率: 100.3944 cm^3
• 极化性: 39.88783 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.17
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 8