6-ethyl-N,N-dimethyl-2-[2-(morpholin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 495525
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)N1CCOCC1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnc(nc1)N1CCOCC1)C(=O)N(C)C
• InChI: InChI=1S/C22H25N5O2/c1-4-15-5-6-19-17(11-15)18(21(28)26(2)3)12-20(25-19)16-13-23-22(24-14-16)27-7-9-29-10-8-27/h5-6,11-14H,4,7-10H2,1-3H3
• InChIKey: WGPQXHMRYUORQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,N-dimethyl-2-[2-(morpholin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,N-dimethyl-2-[2-(morpholin-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: 6-ethyl-N,N-dimethyl-2-[2-(4-morpholinyl)-5-pyrimidinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.064444
• LogD (pH = 7.4): 3.0647736
• Log P: 3.0647776
• 摩尔折射率: 113.3709 cm^3
• 极化性: 44.711697 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.95
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4