2-{3-[(diethylamino)methyl]phenyl}-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 357025
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)F)CC
• InChI: InChI=1S/C21H22FN3O/c1-3-25(4-2)14-15-6-5-7-17(12-15)21-23-19(13-20(26)24-21)16-8-10-18(22)11-9-16/h5-13H,3-4,14H2,1-2H3,(H,23,24,26)
• InChIKey: UJHBPEAKGDQBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(diethylamino)methyl]phenyl}-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{3-[(diethylamino)methyl]phenyl}-6-(4-fluorophenyl)-3H-pyrimidin-4-one
• 别名: 2-{3-[(diethylamino)methyl]phenyl}-6-(4-fluorophenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.592415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15049815
• LogD (pH = 7.4): 1.6200194
• Log P: 2.6552827
• 摩尔折射率: 103.9596 cm^3
• 极化性: 38.68151 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: 3.96
• LOG S: -5.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6