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

• ChemBase编号: 510627
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(Cc2nc(oc2)C)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H22F3N5O/c1-11(2)14-8-15(17(18,19)20)23-16(22-14)25-6-4-24(5-7-25)9-13-10-26-12(3)21-13/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: JYYLPTHZLWKBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-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): 2.7406886
• LogD (pH = 7.4): 3.183257
• Log P: 3.1931772
• 摩尔折射率: 91.7821 cm^3
• 极化性: 33.63317 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.24
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5