2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 758021
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C17H23F3N6/c1-11(2)13-8-15(17(18,19)20)24-16(23-13)26-6-4-25(5-7-26)9-14-12(3)21-10-22-14/h8,10-11H,4-7,9H2,1-3H3,(H,21,22)
• InChIKey: LOEDKERTDPIIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.055643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6582994
• LogD (pH = 7.4): 2.8773975
• Log P: 2.9796505
• 摩尔折射率: 94.578 cm^3
• 极化性: 34.40463 Å^3
• 极化表面积: 60.94 Å^2