2-(2-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 611100
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2n(c(cc2)C)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-13-7-8-17-14(2)22(10-9-21(13)17)18(24)12-23-19(25)16-6-4-3-5-15(16)11-20-23/h3-8,11,14H,9-10,12H2,1-2H3
• InChIKey: WMGMCGDIXPXRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 2-[2-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.51185
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7246037
• LogD (pH = 7.4): 1.7246037
• Log P: 1.7246037
• 摩尔折射率: 96.5195 cm^3
• 极化性: 35.585854 Å^3
• 极化表面积: 57.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.08
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2