2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 693795
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(=O)Nc2c(C1CC(=O)NC(Cc1nccnc1)C)ccc(c2)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CC1C(=O)Nc2c1ccc(c2)C
• InChI: InChI=1S/C18H20N4O2/c1-11-3-4-14-15(18(24)22-16(14)7-11)9-17(23)21-12(2)8-13-10-19-5-6-20-13/h3-7,10,12,15H,8-9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: URYXOQVZSBWAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• 别名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.822528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69370174
• LogD (pH = 7.4): 0.6937044
• Log P: 0.6937061
• 摩尔折射率: 91.0807 cm^3
• 极化性: 34.463043 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5