2-(2-ethylpyrimidin-5-yl)-7-methoxy-4-(morpholine-4-carbonyl)quinoline

• ChemBase编号: 613135
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2CCOCC2)c2c(nc(c1)c1cnc(nc1)CC)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N1CCOCC1)c1cnc(nc1)CC
• InChI: InChI=1S/C21H22N4O3/c1-3-20-22-12-14(13-23-20)18-11-17(21(26)25-6-8-28-9-7-25)16-5-4-15(27-2)10-19(16)24-18/h4-5,10-13H,3,6-9H2,1-2H3
• InChIKey: UZWXAGKEVRJDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-7-methoxy-4-(morpholine-4-carbonyl)quinoline
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-7-methoxy-4-(morpholine-4-carbonyl)quinoline
• 别名: 2-(2-ethyl-5-pyrimidinyl)-7-methoxy-4-(4-morpholinylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1619976
• LogD (pH = 7.4): 2.162145
• Log P: 2.1621468
• 摩尔折射率: 105.0686 cm^3
• 极化性: 42.40102 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.69
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4