5-({4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 320475
• 分子式: C15H17F3N6
• 平均质量: 338.3308896
• 单一同位素质量: 338.14667923
• SMILES: n1c(N2CCN(Cc3cnc(nc3)N)CC2)cccc1C(F)(F)F
• Canonical SMILES: Nc1ncc(cn1)CN1CCN(CC1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6/c16-15(17,18)12-2-1-3-13(22-12)24-6-4-23(5-7-24)10-11-8-20-14(19)21-9-11/h1-3,8-9H,4-7,10H2,(H2,19,20,21)
• InChIKey: CXKSQDQLRTZPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine
• 别名: 5-({4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0573453
• LogD (pH = 7.4): 2.1511345
• Log P: 2.219716
• 摩尔折射率: 86.2183 cm^3
• 极化性: 30.646702 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: 0.93
• LOG S: -1.46
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3