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

• ChemBase编号: 593572
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1c(N2CC(OCC2)CCNc2c3c(ncc2)cccc3)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1ccnc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-24-20(26)12-15(13-23-24)25-10-11-27-16(14-25)6-8-21-19-7-9-22-18-5-3-2-4-17(18)19/h2-5,7,9,12-13,16H,6,8,10-11,14H2,1H3,(H,21,22)
• InChIKey: OHPSNRXVKOPPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38655975
• LogD (pH = 7.4): 0.2079517
• Log P: 0.93570644
• 摩尔折射率: 106.366 cm^3
• 极化性: 40.395267 Å^3
• 极化表面积: 70.06 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5