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

• ChemBase编号: 821344
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-12(9-14-10-19-7-8-20-14)21-17(24)11-23-18(25)16-6-4-3-5-15(16)13(2)22-23/h3-8,10,12H,9,11H2,1-2H3,(H,21,24)
• InChIKey: CJTXMPIVQGSHBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.022389498
• LogD (pH = 7.4): -0.022385241
• Log P: -0.022385158
• 摩尔折射率: 92.5913 cm^3
• 极化性: 35.063496 Å^3
• 极化表面积: 87.55 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: -0.63
• LOG S: -2.43
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5