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

• ChemBase编号: 344238
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1c(N2CC(OCC2)CCNc2ncnc(c2)N)cnn(c1=O)C
• Canonical SMILES: Nc1ncnc(c1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H21N7O2/c1-21-15(23)6-11(8-20-21)22-4-5-24-12(9-22)2-3-17-14-7-13(16)18-10-19-14/h6-8,10,12H,2-5,9H2,1H3,(H3,16,17,18,19)
• InChIKey: RYJLLJYBBJSZIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4121535
• LogD (pH = 7.4): -1.0667559
• Log P: -0.7854695
• 摩尔折射率: 94.4364 cm^3
• 极化性: 33.2039 Å^3
• 极化表面积: 108.97 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.36
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 5