2-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 444726
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n12c(nc(cc1NCCn1c(=O)c3c(c(=O)[nH]1)cccc3)CC)ccn2
• Canonical SMILES: CCc1cc(NCCn2[nH]c(=O)c3c(c2=O)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C18H18N6O2/c1-2-12-11-16(24-15(21-12)7-8-20-24)19-9-10-23-18(26)14-6-4-3-5-13(14)17(25)22-23/h3-8,11,19H,2,9-10H2,1H3,(H,22,25)
• InChIKey: OMFLHNWQMNRIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-3H-phthalazine-1,4-dione
• 别名: 2-{2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.778592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.214416
• LogD (pH = 7.4): 1.2144635
• Log P: 1.2144643
• 摩尔折射率: 107.9816 cm^3
• 极化性: 35.383907 Å^3
• 极化表面积: 91.63 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: 2
• Log P: 0.65
• LOG S: -2.31
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5