4-[4-({[2-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 842313
• 分子式: C18H21F4N5
• 平均质量: 383.3864528
• 单一同位素质量: 383.17330858
• SMILES: n1c(N2CCC(NCc3c(cc(C(F)(F)F)cc3)F)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C18H21F4N5/c1-11-8-16(26-17(23)25-11)27-6-4-14(5-7-27)24-10-12-2-3-13(9-15(12)19)18(20,21)22/h2-3,8-9,14,24H,4-7,10H2,1H3,(H2,23,25,26)
• InChIKey: VQDRNFMVUIRYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[2-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-({[2-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[2-fluoro-4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7260445
• LogD (pH = 7.4): 0.9255128
• Log P: 3.122249
• 摩尔折射率: 97.6614 cm^3
• 极化性: 34.824043 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 2.84
• LOG S: -3.41
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5