4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 388261
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c1-11-21-9-13(15(22-11)12-5-3-2-4-6-12)16(24)23-7-8-25-14(10-23)17(18,19)20/h2-6,9,14H,7-8,10H2,1H3
• InChIKey: PHRYFMTYTPKWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.562805
• LogD (pH = 7.4): 2.562964
• Log P: 2.5629659
• 摩尔折射率: 85.1775 cm^3
• 极化性: 32.505035 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.51
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3