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

• ChemBase编号: 755256
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C17H20F3N5O/c1-11(2)13-10-14(17(18,19)20)23-16(22-13)25-8-6-24(7-9-25)15(26)12-4-3-5-21-12/h3-5,10-11,21H,6-9H2,1-2H3
• InChIKey: FCEXSAXPJBLADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-2-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.757103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4021194
• LogD (pH = 7.4): 3.403216
• Log P: 3.40323
• 摩尔折射率: 92.1196 cm^3
• 极化性: 33.08577 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4