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

• ChemBase编号: 753167
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1c(N2CC(OCC2)CCNc2nc3c(nc2)cccc3)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-24-19(26)10-14(11-22-24)25-8-9-27-15(13-25)6-7-20-18-12-21-16-4-2-3-5-17(16)23-18/h2-5,10-12,15H,6-9,13H2,1H3,(H,20,23)
• InChIKey: DJIMQYBGQHZLDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.827396
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6970826
• LogD (pH = 7.4): 0.698326
• Log P: 0.69834185
• 摩尔折射率: 104.1506 cm^3
• 极化性: 39.51205 Å^3
• 极化表面积: 82.95 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: 1
• Log P: 1.16
• LOG S: -2.86
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5