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

• ChemBase编号: 316947
• 分子式: C16H26F3N5
• 平均质量: 345.4063496
• 单一同位素质量: 345.21403052
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(CC(N)(C)C)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)CC(N)(C)C)C
• InChI: InChI=1S/C16H26F3N5/c1-11(2)12-9-13(16(17,18)19)22-14(21-12)24-7-5-23(6-8-24)10-15(3,4)20/h9,11H,5-8,10,20H2,1-4H3
• InChIKey: NZFVNYSDCOMNEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2004694
• LogD (pH = 7.4): 0.8673852
• Log P: 3.2224438
• 摩尔折射率: 89.5484 cm^3
• 极化性: 33.228268 Å^3
• 极化表面积: 58.28 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.52
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5