2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 832470
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(CC(=O)N2CC(CCc3c(F)cccc3F)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H26F2N4O/c1-13-17(14(2)26-21(24)25-13)11-20(28)27-10-4-5-15(12-27)8-9-16-18(22)6-3-7-19(16)23/h3,6-7,15H,4-5,8-12H2,1-2H3,(H2,24,25,26)
• InChIKey: OTMFGYRCTIIOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 5-(2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7930205
• LogD (pH = 7.4): 2.96153
• Log P: 2.9641778
• 摩尔折射率: 105.8183 cm^3
• 极化性: 39.14721 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 3.53
• LOG S: -5.05
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5