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

• ChemBase编号: 697342
• 分子式: C20H26F2N4
• 平均质量: 360.4440464
• 单一同位素质量: 360.21255329
• SMILES: c1(ncc(CN2CC(CCc3c(F)cccc3F)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H26F2N4/c1-2-23-20-24-11-16(12-25-20)14-26-10-4-5-15(13-26)8-9-17-18(21)6-3-7-19(17)22/h3,6-7,11-12,15H,2,4-5,8-10,13-14H2,1H3,(H,23,24,25)
• InChIKey: UAWRJINHGOQMNJ-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-ethylpyrimidin-2-amine
• IUPAC传统名: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-ethylpyrimidin-2-amine
• 别名: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3797424
• LogD (pH = 7.4): 3.153885
• Log P: 4.0231886
• 摩尔折射率: 102.4968 cm^3
• 极化性: 37.73099 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.15
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7