5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 384992
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: c1(ncc(CN2CC(CCc3c(F)cccc3F)CCC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H28F2N4/c1-2-10-24-21-25-12-17(13-26-21)15-27-11-4-5-16(14-27)8-9-18-19(22)6-3-7-20(18)23/h3,6-7,12-13,16H,2,4-5,8-11,14-15H2,1H3,(H,24,25,26)
• InChIKey: HFBZNQPROSCARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine
• 别名: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9023575
• LogD (pH = 7.4): 3.6765003
• Log P: 4.545711
• 摩尔折射率: 107.0208 cm^3
• 极化性: 39.5674 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.71
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8