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

• ChemBase编号: 631062
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CCN(CC2)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O/c1-26-10-12-27(13-11-26)15-16-6-8-17(9-7-16)22-24-20(14-21(28)25-22)18-4-2-3-5-19(18)23/h2-9,14H,10-13,15H2,1H3,(H,24,25,28)
• InChIKey: QALWNKBQUWGDAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.931292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26181006
• LogD (pH = 7.4): 2.015251
• Log P: 2.6065278
• 摩尔折射率: 115.1009 cm^3
• 极化性: 43.548035 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: 3.69
• LOG S: -5.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4