N-methyl-2-(1-methyl-1H-indol-3-yl)-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 638919
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C(N(Cc1cnccn1)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O/c1-20-11-13(15-5-3-4-6-16(15)20)9-17(22)21(2)12-14-10-18-7-8-19-14/h3-8,10-11H,9,12H2,1-2H3
• InChIKey: ZZDPDOYNIBBHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-indol-3-yl)-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(1-methylindol-3-yl)-N-(pyrazin-2-ylmethyl)acetamide
• 别名: N-methyl-2-(1-methyl-1H-indol-3-yl)-N-(pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.944439
• LogD (pH = 7.4): 0.9444418
• Log P: 0.94444185
• 摩尔折射率: 84.741 cm^3
• 极化性: 33.67365 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.86
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4