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

• ChemBase编号: 412737
• 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)c1cc(CN2CCN(CC2)C)ccc1)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O/c1-26-9-11-27(12-10-26)15-16-5-4-6-17(13-16)22-24-20(14-21(28)25-22)18-7-2-3-8-19(18)23/h2-8,13-14H,9-12,15H2,1H3,(H,24,25,28)
• InChIKey: BFPQAAJUAXPGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.902776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35261476
• LogD (pH = 7.4): 2.1120353
• Log P: 2.6235163
• 摩尔折射率: 115.1009 cm^3
• 极化性: 43.548088 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