4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[2-(ethoxymethyl)pyrimidin-5-yl]quinoline

• ChemBase编号: 536217
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2cnc(nc2)COCC)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCOCc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H26N4O3/c1-4-29-14-22-24-10-17(11-25-22)21-9-19(18-7-5-6-8-20(18)26-21)23(28)27-12-15(2)30-16(3)13-27/h5-11,15-16H,4,12-14H2,1-3H3/t15-,16+
• InChIKey: GJYNVIBKKLYIJP-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[2-(ethoxymethyl)pyrimidin-5-yl]quinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[2-(ethoxymethyl)pyrimidin-5-yl]quinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-2-[2-(ethoxymethyl)-5-pyrimidinyl]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.650434
• LogD (pH = 7.4): 2.6504638
• Log P: 2.6504643
• 摩尔折射率: 114.0181 cm^3
• 极化性: 46.184887 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.98
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 5