2-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 762130
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCn1c(=O)c2c(cn1)cccc2)CC
• Canonical SMILES: CCc1cc(NCCn2ncc3c(c2=O)cccc3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H22N6O/c1-4-16-11-18(26-19(23-16)13(2)14(3)24-26)21-9-10-25-20(27)17-8-6-5-7-15(17)12-22-25/h5-8,11-12,21H,4,9-10H2,1-3H3
• InChIKey: AFQVLQCOSZVVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]phthalazin-1-one
• 别名: 2-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7334578
• LogD (pH = 7.4): 2.7337754
• Log P: 2.7337794
• 摩尔折射率: 117.177 cm^3
• 极化性: 38.5915 Å^3
• 极化表面积: 74.89 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: 1
• Log P: 2.97
• LOG S: -4.38
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5