2-{4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 488670
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(c2cc(ncn2)COC)CC1
• Canonical SMILES: COCc1ncnc(c1)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N6O/c1-11-7-13(16(17,18)19)23-15(22-11)25-5-3-24(4-6-25)14-8-12(9-26-2)20-10-21-14/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: TYBTWTIIASWQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.583575
• LogD (pH = 7.4): 2.5978851
• Log P: 2.59807
• 摩尔折射率: 91.8614 cm^3
• 极化性: 32.62114 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.53
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5