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

• ChemBase编号: 542515
• 分子式: C14H22F3N5
• 平均质量: 317.3531896
• 单一同位素质量: 317.18273039
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(CC(N)(C)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)CC(N)(C)C
• InChI: InChI=1S/C14H22F3N5/c1-10-8-11(14(15,16)17)20-12(19-10)22-6-4-21(5-7-22)9-13(2,3)18/h8H,4-7,9,18H2,1-3H3
• InChIKey: NEFNYLIQOQZMID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4475485
• LogD (pH = 7.4): -0.37628934
• Log P: 1.9789218
• 摩尔折射率: 80.347 cm^3
• 极化性: 29.589193 Å^3
• 极化表面积: 58.28 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: 2.41
• LOG S: -2.56
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4