2-(4-cyclopropanecarbonylpiperazin-1-yl)-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 858081
• 分子式: C16H21F3N4O
• 平均质量: 342.3593496
• 单一同位素质量: 342.16674597
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C16H21F3N4O/c1-10(2)12-9-13(16(17,18)19)21-15(20-12)23-7-5-22(6-8-23)14(24)11-3-4-11/h9-11H,3-8H2,1-2H3
• InChIKey: MUGAOXHCBHNUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopropanecarbonylpiperazin-1-yl)-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(4-cyclopropanecarbonylpiperazin-1-yl)-4-isopropyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(cyclopropylcarbonyl)-1-piperazinyl]-4-isopropyl-6-(trifluoromethyl)pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -4.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.04

JChem

• 摩尔折射率: 84.212 cm^3
• 极化性: 30.795069 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3278558
• LogD (pH = 7.4): 3.3289526
• Log P: 3.3289666