ethyl 2-[(5-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

• ChemBase编号: 482636
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(ncc(CN2CC(c3ccc(cc3)F)OCC2)cn1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)CN1CCOC(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN4O3/c1-3-27-19(26)14-24(2)20-22-10-15(11-23-20)12-25-8-9-28-18(13-25)16-4-6-17(21)7-5-16/h4-7,10-11,18H,3,8-9,12-14H2,1-2H3
• InChIKey: WZGDZQSVRCXVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate
• 别名: ethyl [(5-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8455757
• LogD (pH = 7.4): 2.450008
• Log P: 2.4670892
• 摩尔折射率: 104.8156 cm^3
• 极化性: 39.628372 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.34
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8