2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 688031
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: c1(nc([nH]c(=O)c1C)c1cc(CN2C3CCN(CC3)CC2)ccc1)C(F)(F)F
• Canonical SMILES: Cc1c(=O)[nH]c(nc1C(F)(F)F)c1cccc(c1)CN1CCN2CCC1CC2
• InChI: InChI=1S/C20H23F3N4O/c1-13-17(20(21,22)23)24-18(25-19(13)28)15-4-2-3-14(11-15)12-27-10-9-26-7-5-16(27)6-8-26/h2-4,11,16H,5-10,12H2,1H3,(H,24,25,28)
• InChIKey: OUAXCDATBBVGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}phenyl)-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-[3-(1,4-diazabicyclo[3.2.2]non-4-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.180595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3506558
• LogD (pH = 7.4): 0.48248956
• Log P: 1.2968127
• 摩尔折射率: 102.9227 cm^3
• 极化性: 37.849747 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3