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

• ChemBase编号: 458883
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1([nH]c(=O)ccc1=O)CCNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCCn1[nH]c(=O)ccc1=O)C
• InChI: InChI=1S/C13H17N5O2/c1-3-10-8-15-9(2)16-13(10)14-6-7-18-12(20)5-4-11(19)17-18/h4-5,8H,3,6-7H2,1-2H3,(H,17,19)(H,14,15,16)
• InChIKey: UPPWSRROXGMXDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.401034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08219493
• LogD (pH = 7.4): 0.6388968
• Log P: 0.6645503
• 摩尔折射率: 77.0753 cm^3
• 极化性: 27.597584 Å^3
• 极化表面积: 87.22 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: 2.09
• LOG S: -2.99
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5