N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 544220
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H18N6O2/c1-14-16-6-2-3-7-17(16)20(28)26(24-14)12-18(27)23-11-15-5-4-8-22-19(15)25-10-9-21-13-25/h2-10,13H,11-12H2,1H3,(H,23,27)
• InChIKey: UYVVFBLKAITALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.640685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36682916
• LogD (pH = 7.4): 0.7939793
• Log P: 0.81784964
• 摩尔折射率: 114.4141 cm^3
• 极化性: 38.69034 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.82
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5