N-(4,6-dimethylpyridin-2-yl)-3-[(3-acetamidopyrrolidin-1-yl)methyl]benzamide

• ChemBase编号: 346832
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1nc(cc(c1)C)C)c1cc(CN2CC(NC(=O)C)CC2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cccc(c1)C(=O)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-9-15(2)22-20(10-14)24-21(27)18-6-4-5-17(11-18)12-25-8-7-19(13-25)23-16(3)26/h4-6,9-11,19H,7-8,12-13H2,1-3H3,(H,23,26)(H,22,24,27)
• InChIKey: GHSLUPPPZWEFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyridin-2-yl)-3-[(3-acetamidopyrrolidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(4,6-dimethylpyridin-2-yl)-3-[(3-acetamidopyrrolidin-1-yl)methyl]benzamide
• 别名: 3-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(4,6-dimethylpyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.127108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09958289
• LogD (pH = 7.4): 1.7061572
• Log P: 1.9981687
• 摩尔折射率: 107.8837 cm^3
• 极化性: 40.460983 Å^3
• 极化表面积: 74.33 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: 2.12
• LOG S: -3.69
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5