2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 717588
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Cn1ncc(cc1=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C22H28N6O2/c1-17(2)13-27-16-23-10-20(27)11-24-21(29)15-28-22(30)9-19(12-25-28)26(3)14-18-7-5-4-6-8-18/h4-10,12,16-17H,11,13-15H2,1-3H3,(H,24,29)
• InChIKey: OTFYRLKFSAXKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}acetamide
• 别名: 2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.77
• LOG S: -2.84
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 118.0537 cm^3
• 极化性: 43.90785 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.733453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7402159
• LogD (pH = 7.4): 1.182969
• Log P: 1.2154998