4-(propan-2-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 421750
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C18H20F3N5O/c1-12(2)14-11-15(18(19,20)21)24-17(23-14)26-9-7-25(8-10-26)16(27)13-5-3-4-6-22-13/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: SBHHHBANAVAULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-2-[4-(2-pyridinylcarbonyl)-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): 3.5703967
• LogD (pH = 7.4): 3.5715084
• Log P: 3.5715227
• 摩尔折射率: 94.9544 cm^3
• 极化性: 34.45888 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.1
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4