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

• ChemBase编号: 857312
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)c2c(ncnc2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C16H17F3N6O/c1-10-7-13(16(17,18)19)23-15(22-10)25-5-3-24(4-6-25)14(26)12-8-20-9-21-11(12)2/h7-9H,3-6H2,1-2H3
• InChIKey: SHYXEQFVKQEKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-{4-[(4-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): 1.3652172
• LogD (pH = 7.4): 1.3676513
• Log P: 1.3676825
• 摩尔折射率: 89.5377 cm^3
• 极化性: 31.767496 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.68
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3