5-(2-{2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 794259
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1c(N2CC(OCC2)CCNc2nc(nc(c2)CC)C)cnn(c1=O)C
• Canonical SMILES: CCc1cc(NCCC2OCCN(C2)c2cnn(c(=O)c2)C)nc(n1)C
• InChI: InChI=1S/C18H26N6O2/c1-4-14-9-17(22-13(2)21-14)19-6-5-16-12-24(7-8-26-16)15-10-18(25)23(3)20-11-15/h9-11,16H,4-8,12H2,1-3H3,(H,19,21,22)
• InChIKey: GIMSGINVZWHZKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[(6-ethyl-2-methyl-4-pyrimidinyl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.40941644
• LogD (pH = 7.4): 0.90035284
• Log P: 1.0349524
• 摩尔折射率: 103.2653 cm^3
• 极化性: 37.399364 Å^3
• 极化表面积: 82.95 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6