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

• ChemBase编号: 583723
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN2CCN(c3c(cncc3)C)CC2)cc1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C22H24FN5O/c1-15-13-24-8-7-19(15)28-11-9-27(10-12-28)14-17-3-5-18(6-4-17)21-25-16(2)20(23)22(29)26-21/h3-8,13H,9-12,14H2,1-2H3,(H,25,26,29)
• InChIKey: KMHQBLZTXZCWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-methyl-2-(4-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-6-methyl-2-(4-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 5-fluoro-6-methyl-2-(4-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.118198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2668737
• LogD (pH = 7.4): 1.1688261
• Log P: 1.5157505
• 摩尔折射率: 114.0178 cm^3
• 极化性: 41.781857 Å^3
• 极化表面积: 60.83 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: 2.25
• LOG S: -3.99
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4