2-[2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 489809
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c12c(c(nc(n1)CC)NCCn1c(=O)c3c(c(=O)[nH]1)cccc3)cnn2C
• Canonical SMILES: CCc1nc(NCCn2[nH]c(=O)c3c(c2=O)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O2/c1-3-14-21-15(13-10-20-24(2)16(13)22-14)19-8-9-25-18(27)12-7-5-4-6-11(12)17(26)23-25/h4-7,10H,3,8-9H2,1-2H3,(H,23,26)(H,19,21,22)
• InChIKey: XCQCKVODQDUDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-[2-({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-3H-phthalazine-1,4-dione
• 别名: 2-{2-[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2,3-dihydro-1,4-phthalazinedione

理论计算性质

JChem

• Acid pKa: 13.7785845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.300686
• LogD (pH = 7.4): 1.3008928
• Log P: 1.3008956
• 摩尔折射率: 113.2071 cm^3
• 极化性: 36.953465 Å^3
• 极化表面积: 105.04 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: 2
• Log P: -0.17
• LOG S: -3.03
• 极化表面积: 110.49 Å^2
• 可自由旋转的化学键: 5