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

• ChemBase编号: 794944
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-20-11-16(17(24)21-13)18(25)22-9-10-23(19(2,3)12-22)14-5-7-15(26-4)8-6-14/h5-8,11H,9-10,12H2,1-4H3,(H,20,21,24)
• InChIKey: VGUCEWWJSFYVIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.010795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9824147
• LogD (pH = 7.4): 0.9868123
• Log P: 0.9962889
• 摩尔折射率: 99.1084 cm^3
• 极化性: 37.547146 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: 0.37
• LOG S: -2.12
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3