4-(1H-imidazol-1-yl)-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}butan-1-one

• ChemBase编号: 601134
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CCCn2cncc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CCCn1ccnc1
• InChI: InChI=1S/C17H21F3N6O/c1-13-11-14(17(18,19)20)23-16(22-13)26-9-7-25(8-10-26)15(27)3-2-5-24-6-4-21-12-24/h4,6,11-12H,2-3,5,7-10H2,1H3
• InChIKey: HUTAGTWKZKPOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}butan-1-one
• 别名: 2-{4-[4-(1H-imidazol-1-yl)butanoyl]-1-piperazinyl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0757955
• LogD (pH = 7.4): 1.5423739
• Log P: 1.611103
• 摩尔折射率: 94.4162 cm^3
• 极化性: 34.278088 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6