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

• ChemBase编号: 398081
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN(C2CCOCC2)C)ccc1)c1c(F)cccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O2/c1-27(18-9-11-29-12-10-18)15-16-5-4-6-17(13-16)23-25-21(14-22(28)26-23)19-7-2-3-8-20(19)24/h2-8,13-14,18H,9-12,15H2,1H3,(H,25,26,28)
• InChIKey: GLXDYMDWHYSWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-2-(3-{[methyl(oxan-4-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-fluorophenyl)-2-(3-{[methyl(oxan-4-yl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(2-fluorophenyl)-2-(3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.620962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63841516
• LogD (pH = 7.4): 0.76959825
• Log P: 1.8366281
• 摩尔折射率: 112.9379 cm^3
• 极化性: 42.333115 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.23
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5