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

• ChemBase编号: 534739
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CCN(c3c(cc(cc3)F)F)CC2)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)N1CCN(CC1)Cc1ccccc1c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H22F2N4O/c1-15-12-21(29)26-22(25-15)18-5-3-2-4-16(18)14-27-8-10-28(11-9-27)20-7-6-17(23)13-19(20)24/h2-7,12-13H,8-11,14H2,1H3,(H,25,26,29)
• InChIKey: ZDNVJJQLTZXRSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.068915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6714339
• LogD (pH = 7.4): 3.2301607
• Log P: 3.3937368
• 摩尔折射率: 111.3634 cm^3
• 极化性: 40.557995 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4