5-(2-{2-[(8-chloroquinolin-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 376632
• 分子式: C20H22ClN5O2
• 平均质量: 399.87398
• 单一同位素质量: 399.14620265
• SMILES: c1c(N2CC(OCC2)CCNc2nc3c(Cl)cccc3cc2)cnn(c1=O)C
• Canonical SMILES: Clc1cccc2c1nc(NCCC1OCCN(C1)c1cnn(c(=O)c1)C)cc2
• InChI: InChI=1S/C20H22ClN5O2/c1-25-19(27)11-15(12-23-25)26-9-10-28-16(13-26)7-8-22-18-6-5-14-3-2-4-17(21)20(14)24-18/h2-6,11-12,16H,7-10,13H2,1H3,(H,22,24)
• InChIKey: QMIDSYAIOBLMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(8-chloroquinolin-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(8-chloroquinolin-2-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[(8-chloro-2-quinolinyl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1040533
• LogD (pH = 7.4): 2.1338153
• Log P: 2.1342087
• 摩尔折射率: 111.4843 cm^3
• 极化性: 42.29149 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: 1.67
• LOG S: -3.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5