6-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 753180
• 分子式: C16H20F3N7
• 平均质量: 367.3721096
• 单一同位素质量: 367.17322834
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(c2cc(ncn2)N)CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H20F3N7/c1-10(2)11-7-12(16(17,18)19)24-15(23-11)26-5-3-25(4-6-26)14-8-13(20)21-9-22-14/h7-10H,3-6H2,1-2H3,(H2,20,21,22)
• InChIKey: FQVKIOXADWICBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[4-isopropyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.124278
• LogD (pH = 7.4): 3.4413939
• Log P: 3.649875
• 摩尔折射率: 95.0318 cm^3
• 极化性: 33.027996 Å^3
• 极化表面积: 84.06 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: 2.92
• LOG S: -4.37
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4