5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 671814
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-12-11-21(15-6-4-5-7-16(15)25-3)8-9-22(12)18(24)14-10-19-13(2)20-17(14)23/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,20,23)
• InChIKey: YMPPUYAPLCAFJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.010721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7152335
• LogD (pH = 7.4): 0.70640504
• Log P: 0.7157122
• 摩尔折射率: 94.4702 cm^3
• 极化性: 35.71327 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.04
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3