4-methyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 541318
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2nc(oc2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C15H18F3N5O/c1-10-7-13(15(16,17)18)21-14(19-10)23-5-3-22(4-6-23)8-12-9-24-11(2)20-12/h7,9H,3-6,8H2,1-2H3
• InChIKey: MKVBMYQNRSMWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.493897
• LogD (pH = 7.4): 1.9396226
• Log P: 1.949655
• 摩尔折射率: 82.5807 cm^3
• 极化性: 30.011724 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.29
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4