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

• ChemBase编号: 840952
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1c(N2CC(OCC2)CCNc2nc(ccn2)N)cnn(c1=O)C
• Canonical SMILES: Nc1ccnc(n1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H21N7O2/c1-21-14(23)8-11(9-19-21)22-6-7-24-12(10-22)2-4-17-15-18-5-3-13(16)20-15/h3,5,8-9,12H,2,4,6-7,10H2,1H3,(H3,16,17,18,20)
• InChIKey: MCQIVMXBYWVHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.008064
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.029211
• LogD (pH = 7.4): -0.96640277
• Log P: -0.701141
• 摩尔折射率: 94.0689 cm^3
• 极化性: 33.20789 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: -1.08
• LOG S: -2.0
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 5