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

• ChemBase编号: 639784
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c12c(c(nc(n1)COC)NCCn1c(=O)c3c(c(=O)[nH]1)cccc3)cnn2C
• Canonical SMILES: COCc1nc(NCCn2[nH]c(=O)c3c(c2=O)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O3/c1-24-16-13(9-20-24)15(21-14(22-16)10-28-2)19-7-8-25-18(27)12-6-4-3-5-11(12)17(26)23-25/h3-6,9H,7-8,10H2,1-2H3,(H,23,26)(H,19,21,22)
• InChIKey: WEYFJZUNTJRQCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778568
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.42234573
• LogD (pH = 7.4): 0.4223556
• Log P: 0.4223559
• 摩尔折射率: 115.0336 cm^3
• 极化性: 37.754864 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -3.35
• 极化表面积: 119.72 Å^2
• 可自由旋转的化学键: 6