3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 596688
• 分子式: C16H19F3N6
• 平均质量: 352.3574696
• 单一同位素质量: 352.1623293
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C16H19F3N6/c1-11-9-13(16(17,18)19)23-15(22-11)25-7-5-24(6-8-25)10-12-3-2-4-21-14(12)20/h2-4,9H,5-8,10H2,1H3,(H2,20,21)
• InChIKey: MRTWCILLPNWQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0381594
• LogD (pH = 7.4): 2.2624202
• Log P: 2.3510861
• 摩尔折射率: 90.8098 cm^3
• 极化性: 32.3918 Å^3
• 极化表面积: 71.17 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: 2.33
• LOG S: -2.75
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4