1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 775706
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(nc(c(c1NCCn1[nH]c(=O)ccc1=O)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCn1[nH]c(=O)ccc1=O)N(C)C
• InChI: InChI=1S/C14H20N6O2/c1-9-10(2)16-14(19(3)4)17-13(9)15-7-8-20-12(22)6-5-11(21)18-20/h5-6H,7-8H2,1-4H3,(H,18,21)(H,15,16,17)
• InChIKey: DKKFXDKDMDLSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• 别名: 1-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.515498
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3191417
• LogD (pH = 7.4): -0.00627851
• Log P: 0.38678306
• 摩尔折射率: 86.816 cm^3
• 极化性: 30.585201 Å^3
• 极化表面积: 90.46 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: 2.42
• LOG S: -3.48
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5