N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 753422
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: C(c1nc(ncc1)NCC(N1CCCCC1)c1cnccc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCC(c1cccnc1)N1CCCCC1)(F)F
• InChI: InChI=1S/C17H20F3N5/c18-17(19,20)15-6-8-22-16(24-15)23-12-14(13-5-4-7-21-11-13)25-9-2-1-3-10-25/h4-8,11,14H,1-3,9-10,12H2,(H,22,23,24)
• InChIKey: QJCLTSSJEWJCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.575931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43161026
• LogD (pH = 7.4): 2.1961892
• Log P: 2.9005768
• 摩尔折射率: 90.7508 cm^3
• 极化性: 33.11447 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -1.93
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6