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

• ChemBase编号: 776879
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-14-11-15(2)24(20(26)21-14)13-19(25)23-10-9-22(12-16(23)3)17-7-5-6-8-18(17)27-4/h5-8,11,16H,9-10,12-13H2,1-4H3
• InChIKey: PDSMGWOJFFEXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.171598
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.150594
• LogD (pH = 7.4): 1.1509492
• Log P: 1.1509538
• 摩尔折射率: 105.4019 cm^3
• 极化性: 39.386642 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4