4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 497785
• 分子式: C18H22F2N4
• 平均质量: 332.3908864
• 单一同位素质量: 332.18125316
• SMILES: n1c(N2CC(CCc3c(F)cccc3F)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H22F2N4/c1-12-10-17(23-18(21)22-12)24-9-3-4-13(11-24)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,10,13H,3-4,7-9,11H2,1H3,(H2,21,22,23)
• InChIKey: YNKPUTNHLKFJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.414908
• LogD (pH = 7.4): 3.5506139
• Log P: 4.257151
• 摩尔折射率: 93.0457 cm^3
• 极化性: 33.611675 Å^3
• 极化表面积: 55.04 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: 2
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.38
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 4