N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 623725
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: C(c1c(NCc2c(N3CCN(CC3)C)nccc2)nccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNc1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N5/c1-24-8-10-25(11-9-24)16-13(4-2-7-22-16)12-23-15-14(17(18,19)20)5-3-6-21-15/h2-7H,8-12H2,1H3,(H,21,23)
• InChIKey: CDSCGAWEXGDRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(trifluoromethyl)pyridin-2-amine
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-3-(trifluoromethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.385422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40570825
• LogD (pH = 7.4): 2.4407039
• Log P: 2.7570791
• 摩尔折射率: 93.63 cm^3
• 极化性: 33.288445 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.05
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4