5,7-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(morpholine-4-carbonyl)quinoline

• ChemBase编号: 820007
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2CCOCC2)c2c(nc(c1)c1cnc(nc1)C)cc(cc2C)C
• Canonical SMILES: Cc1ncc(cn1)c1nc2cc(C)cc(c2c(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H22N4O2/c1-13-8-14(2)20-17(21(26)25-4-6-27-7-5-25)10-18(24-19(20)9-13)16-11-22-15(3)23-12-16/h8-12H,4-7H2,1-3H3
• InChIKey: NLBHVVWWSYFCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(morpholine-4-carbonyl)quinoline
• IUPAC传统名: 5,7-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(morpholine-4-carbonyl)quinoline
• 别名: 5,7-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(morpholin-4-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7084942
• LogD (pH = 7.4): 2.70887
• Log P: 2.7088747
• 摩尔折射率: 104.0609 cm^3
• 极化性: 41.585346 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2