6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 705689
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)CC(C1)Nc1nc(C(=O)N(C)C)cnc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)Nc1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C20H23N5O2/c1-24(2)20(27)17-10-21-11-18(23-17)22-15-9-19(26)25(12-15)16-7-13-5-3-4-6-14(13)8-16/h3-6,10-11,15-16H,7-9,12H2,1-2H3,(H,22,23)
• InChIKey: SFPQFIHXHUKBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.359877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6454168
• LogD (pH = 7.4): 0.645417
• Log P: 0.645417
• 摩尔折射率: 103.1995 cm^3
• 极化性: 38.448696 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.42
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4