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

• ChemBase编号: 694875
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: n1c(c(cnc1NCCn1[nH]c(=O)ccc1=O)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCn2[nH]c(=O)ccc2=O)ncc1C)C
• InChI: InChI=1S/C13H18N6O2/c1-9-8-15-13(16-12(9)18(2)3)14-6-7-19-11(21)5-4-10(20)17-19/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H,14,15,16)
• InChIKey: CFOTWGTYTOJFHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.42965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9170745
• LogD (pH = 7.4): 0.12980145
• Log P: 0.2554129
• 摩尔折射率: 82.2245 cm^3
• 极化性: 28.830276 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: 1.97
• LOG S: -3.0
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5