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

• ChemBase编号: 409797
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1c(N2CC(OCC2)CCNc2nc(nc(c2)N)N)cnn(c1=O)C
• Canonical SMILES: Nc1cc(NCCC2OCCN(C2)c2cnn(c(=O)c2)C)nc(n1)N
• InChI: InChI=1S/C15H22N8O2/c1-22-14(24)6-10(8-19-22)23-4-5-25-11(9-23)2-3-18-13-7-12(16)20-15(17)21-13/h6-8,11H,2-5,9H2,1H3,(H5,16,17,18,20,21)
• InChIKey: GUYURSADIPCAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.108652
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.461541
• LogD (pH = 7.4): -1.1460253
• Log P: -0.9356094
• 摩尔折射率: 99.0828 cm^3
• 极化性: 34.36435 Å^3
• 极化表面积: 134.99 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: 3
• Log P: -1.04
• LOG S: -2.15
• 极化表面积: 137.21 Å^2
• 可自由旋转的化学键: 5