5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 532086
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-12-22(16-6-4-5-7-17(16)26-3)8-9-23(13)18(24)10-15-11-20-14(2)21-19(15)25/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,21,25)
• InChIKey: LDZZMQIUIWNASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64788365
• LogD (pH = 7.4): 0.6427628
• Log P: 0.6483465
• 摩尔折射率: 99.0194 cm^3
• 极化性: 37.54952 Å^3
• 极化表面积: 74.24 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: 1.02
• LOG S: -2.67
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4