4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 574379
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-10-3-4-12(11(2)21-10)13-5-6-20-15(22-13)23-7-8-24-14(9-23)16(17,18)19/h3-6,14H,7-9H2,1-2H3
• InChIKey: IJBCOPDVHXBXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2231843
• LogD (pH = 7.4): 2.6996849
• Log P: 2.7110717
• 摩尔折射率: 83.082 cm^3
• 极化性: 31.650137 Å^3
• 极化表面积: 51.14 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: 3.17
• LOG S: -4.37
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3