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

• ChemBase编号: 859646
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H28N4O3/c1-15-12-16(2)24(20(27)22-15)13-19(26)23-10-11-25(21(3,4)14-23)17-6-8-18(28-5)9-7-17/h6-9,12H,10-11,13-14H2,1-5H3
• InChIKey: VIWQDYPCECDUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.196964
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4177234
• LogD (pH = 7.4): 1.4313539
• Log P: 1.4315305
• 摩尔折射率: 110.0401 cm^3
• 极化性: 41.22215 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: 1.44
• LOG S: -3.23
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4