2-(dimethylamino)-N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide

• ChemBase编号: 440313
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(NC(=O)CN(C)C)cc(NC(=O)NCCCc2ncc[nH]2)ccc1C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NCCCc1ncc[nH]1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-6-7-14(11-15(13)23-17(25)12-24(2)3)22-18(26)21-8-4-5-16-19-9-10-20-16/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,19,20)(H,23,25)(H2,21,22,26)
• InChIKey: NUPZIYHNQOSFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[5-({[3-(1H-imidazol-2-yl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide
• 别名: N~1~-{5-[({[3-(1H-imidazol-2-yl)propyl]amino}carbonyl)amino]-2-methylphenyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.769406
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.5209494
• LogD (pH = 7.4): 0.6962767
• Log P: 0.9485605
• 摩尔折射率: 104.1764 cm^3
• 极化性: 38.298775 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 8