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

• ChemBase编号: 529004
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2/c1-10-12(8-21-14(22-10)11-3-2-4-20-7-11)15(24)23-5-6-25-13(9-23)16(17,18)19/h2-4,7-8,13H,5-6,9H2,1H3
• InChIKey: QCGJMZUDDCPUOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3208889
• LogD (pH = 7.4): 1.329093
• Log P: 1.3291987
• 摩尔折射率: 93.6346 cm^3
• 极化性: 31.06203 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: 0.48
• LOG S: -2.18
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3