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

• ChemBase编号: 380389
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1c(N2CC(OCC2)CCNc2ncnc(c2)OC)cnn(c1=O)C
• Canonical SMILES: COc1ncnc(c1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O3/c1-21-16(23)7-12(9-20-21)22-5-6-25-13(10-22)3-4-17-14-8-15(24-2)19-11-18-14/h7-9,11,13H,3-6,10H2,1-2H3,(H,17,18,19)
• InChIKey: LNFZFWBDXZOYSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.784918
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.2088744
• LogD (pH = 7.4): -0.11554766
• Log P: -0.11421479
• 摩尔折射率: 96.1992 cm^3
• 极化性: 34.597206 Å^3
• 极化表面积: 92.18 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.86
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6