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

• ChemBase编号: 662771
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN(CC)CC)ccc1)c1c(Cl)cccc1
• Canonical SMILES: CCN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1Cl)CC
• InChI: InChI=1S/C21H22ClN3O/c1-3-25(4-2)14-15-8-7-9-16(12-15)21-23-19(13-20(26)24-21)17-10-5-6-11-18(17)22/h5-13H,3-4,14H2,1-2H3,(H,23,24,26)
• InChIKey: DEVPAJFPQUQOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.591742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.611904
• LogD (pH = 7.4): 2.0814679
• Log P: 3.116311
• 摩尔折射率: 108.548 cm^3
• 极化性: 40.910255 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.54
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6