2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 428285
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cn(c2c1cccc2)CC(=O)NCc1ncc(nc1)C)C(=O)C1CC1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C1CC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H20N4O2/c1-13-8-22-15(9-21-13)10-23-19(25)12-24-11-17(20(26)14-6-7-14)16-4-2-3-5-18(16)24/h2-5,8-9,11,14H,6-7,10,12H2,1H3,(H,23,25)
• InChIKey: OUVVBKIQEDGJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[3-(cyclopropylcarbonyl)-1H-indol-1-yl]-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.286371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0297996
• LogD (pH = 7.4): 1.029814
• Log P: 1.0298147
• 摩尔折射率: 97.0148 cm^3
• 极化性: 38.522602 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6