2-(4-fluorophenyl)-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine

• ChemBase编号: 660860
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C21H19FN4O2/c1-14-18(12-24-20(25-14)16-3-2-8-23-11-16)21(27)26-9-10-28-19(13-26)15-4-6-17(22)7-5-15/h2-8,11-12,19H,9-10,13H2,1H3
• InChIKey: NZEFJQJXFYGQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]morpholine
• 别名: 2-(4-fluorophenyl)-4-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.24649
• LogD (pH = 7.4): 2.2546942
• Log P: 2.2548
• 摩尔折射率: 113.0135 cm^3
• 极化性: 39.108902 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.22
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3