2-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 548241
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c12c(c(nc(n1)C)NCCn1c(=O)c3c(c(=O)[nH]1)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NCCn2[nH]c(=O)c3c(c2=O)cccc3)c2c(n1)onc2C
• InChI: InChI=1S/C17H16N6O3/c1-9-13-14(19-10(2)20-16(13)26-22-9)18-7-8-23-17(25)12-6-4-3-5-11(12)15(24)21-23/h3-6H,7-8H2,1-2H3,(H,21,24)(H,18,19,20)
• InChIKey: UECFHJFOFBPHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-[2-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)ethyl]-3H-phthalazine-1,4-dione
• 别名: 2-{2-[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.77839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9729618
• LogD (pH = 7.4): 0.97313154
• Log P: 0.97313386
• 摩尔折射率: 95.7103 cm^3
• 极化性: 34.353554 Å^3
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.9
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 4