1-(2,6-diaminopyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 527657
• 分子式: C18H20F3N5O2
• 平均质量: 395.3789096
• 单一同位素质量: 395.15690957
• SMILES: n1c(N2CCC(C(=O)O)(Cc3c(C(F)(F)F)cccc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C18H20F3N5O2/c19-18(20,21)12-4-2-1-3-11(12)10-17(15(27)28)5-7-26(8-6-17)14-9-13(22)24-16(23)25-14/h1-4,9H,5-8,10H2,(H,27,28)(H4,22,23,24,25)
• InChIKey: IFXQVUJANHOYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-diaminopyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,6-diaminopyrimidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-(2,6-diaminopyrimidin-4-yl)-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2367992
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3279239
• LogD (pH = 7.4): 0.8981984
• Log P: 1.3014452
• 摩尔折射率: 100.6773 cm^3
• 极化性: 35.424484 Å^3
• 极化表面积: 118.36 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: 4
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.75
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5