N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 482274
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Cn1nc(C)c2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-9-10-22-17(11-14)12-15(2)24(4)20(26)13-25-21(27)19-8-6-5-7-18(19)16(3)23-25/h5-11,15H,12-13H2,1-4H3
• InChIKey: UBCPHISXBBLEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.613768
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7351232
• LogD (pH = 7.4): 1.9291862
• Log P: 1.9323847
• 摩尔折射率: 104.6861 cm^3
• 极化性: 39.544174 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 1.16
• LOG S: -1.55
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5