5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 616267
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-12-23(17-7-5-6-8-18(17)27-4)9-10-24(13)19(25)11-16-14(2)21-15(3)22-20(16)26/h5-8,13H,9-12H2,1-4H3,(H,21,22,26)
• InChIKey: MBSCCROQQSIUAG-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}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8499692
• LogD (pH = 7.4): 0.84460205
• Log P: 0.8504192
• 摩尔折射率: 104.8385 cm^3
• 极化性: 39.386642 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: 1.61
• LOG S: -3.28
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4