2-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 758804
• 分子式: C18H21F3N6O
• 平均质量: 394.3941496
• 单一同位素质量: 394.17289398
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)c2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H21F3N6O/c1-11(2)14-8-15(18(19,20)21)25-17(24-14)27-6-4-26(5-7-27)16(28)13-9-22-12(3)23-10-13/h8-11H,4-7H2,1-3H3
• InChIKey: WJOHRGPQFGNWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-isopropyl-2-{4-[(2-methyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9312747
• LogD (pH = 7.4): 2.9323885
• Log P: 2.9324026
• 摩尔折射率: 98.772 cm^3
• 极化性: 35.385735 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.49
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4