2-{2-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 566677
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(nc(cc(=O)[nH]1)C(F)(F)F)c1c(CN2CC(CC2)(CC)CC)cccc1
• Canonical SMILES: CCC1(CC)CCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-3-19(4-2)9-10-26(13-19)12-14-7-5-6-8-15(14)18-24-16(20(21,22)23)11-17(27)25-18/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H,24,25,27)
• InChIKey: YFRGCDWPOCVZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-{2-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl}-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.18405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8047134
• LogD (pH = 7.4): 2.1875622
• Log P: 3.0039215
• 摩尔折射率: 100.6962 cm^3
• 极化性: 37.03098 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5