4-(propan-2-yl)-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 389066
• 分子式: C17H24F3N5O
• 平均质量: 371.4005696
• 单一同位素质量: 371.19329507
• SMILES: n1c(nc(cc1N1CC(C(=O)N2CCCC2)NCC1)C(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H24F3N5O/c1-11(2)12-9-14(23-16(22-12)17(18,19)20)25-8-5-21-13(10-25)15(26)24-6-3-4-7-24/h9,11,13,21H,3-8,10H2,1-2H3
• InChIKey: AJHPFMLISBHZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-6-[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-6-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.848505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1845036
• LogD (pH = 7.4): 2.7405767
• Log P: 3.0071821
• 摩尔折射率: 92.6338 cm^3
• 极化性: 34.13424 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.87
• LOG S: -2.65
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4